PubChemLite - 58953-08-5 (C19H16Cl2N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1C2=NN(CC2CS(=O)(=O)O)C3=CC4=C(C=C3)C(=O)OC4)Cl)Cl

InChI

InChI=1S/C19H16Cl2N2O5S/c1-10-4-16(20)17(21)6-15(10)18-12(9-29(25,26)27)7-23(22-18)13-2-3-14-11(5-13)8-28-19(14)24/h2-6,12H,7-9H2,1H3,(H,25,26,27)

InChIKey

BEYGZTAOAMGONO-UHFFFAOYSA-N

Compound name

[5-(4,5-dichloro-2-methylphenyl)-2-(1-oxo-3H-2-benzofuran-5-yl)-3,4-dihydropyrazol-4-yl]methanesulfonic acid

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]+	455.02298	204.7
[M+Na]+	477.00492	216.6
[M-H]-	453.00842	213.7
[M+NH4]+	472.04952	216.1
[M+K]+	492.97886	211.3
[M+H-H2O]+	437.01296	199.7
[M+HCOO]-	499.01390	207.7
[M+CH3COO]-	513.02955	214.5
[M+Na-2H]-	474.99037	201.2
[M]+	454.01515	213.4
[M]-	454.01625	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.02298

204.7

[M+Na]+

477.00492

216.6

[M-H]-

453.00842

213.7

[M+NH4]+

472.04952

216.1

[M+K]+

492.97886

211.3

[M+H-H2O]+

437.01296

199.7

[M+HCOO]-

499.01390

207.7

[M+CH3COO]-

513.02955

214.5

[M+Na-2H]-

474.99037

201.2

[M]+

454.01515

213.4

[M]-

454.01625

213.4

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

58953-08-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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