PubChemLite - Benzoic acid, 4-[(2z)-2-[1-[(3,5-dichlorobenzo[b]thien-2-yl)carbonyl]-1,5-dihydro-3-methyl-5-oxo-4h-pyrazol-4-ylidene]hydrazino]-, ethyl ester (C22H16Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)N=NC2=C(NN(C2=O)C(=O)C3=C(C4=C(S3)C=CC(=C4)Cl)Cl)C

InChI

InChI=1S/C22H16Cl2N4O4S/c1-3-32-22(31)12-4-7-14(8-5-12)25-26-18-11(2)27-28(20(18)29)21(30)19-17(24)15-10-13(23)6-9-16(15)33-19/h4-10,27H,3H2,1-2H3

InChIKey

RPBKKZDJRMKBAQ-UHFFFAOYSA-N

Compound name

ethyl 4-[[2-(3,5-dichloro-1-benzothiophene-2-carbonyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	503.03420	218.3
[M+Na]+	525.01614	230.3
[M-H]-	501.01964	229.8
[M+NH4]+	520.06074	229.8
[M+K]+	540.99008	223.8
[M+H-H2O]+	485.02418	211.1
[M+HCOO]-	547.02512	229.7
[M+CH3COO]-	561.04077	228.3
[M+Na-2H]-	523.00159	214.9
[M]+	502.02637	231.1
[M]-	502.02747	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.03420

218.3

[M+Na]+

525.01614

230.3

[M-H]-

501.01964

229.8

[M+NH4]+

520.06074

229.8

[M+K]+

540.99008

223.8

[M+H-H2O]+

485.02418

211.1

[M+HCOO]-

547.02512

229.7

[M+CH3COO]-

561.04077

228.3

[M+Na-2H]-

523.00159

214.9

[M]+

502.02637

231.1

[M]-

502.02747

231.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Benzoic acid, 4-[(2z)-2-[1-[(3,5-dichlorobenzo[b]thien-2-yl)carbonyl]-1,5-dihydro-3-methyl-5-oxo-4h-pyrazol-4-ylidene]hydrazino]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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