PubChemLite - Schembl25293646 (C19H19ClN6O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1S(=O)(=O)N2C(=NC(=N2)NC3=CC=C(C=C3)Cl)N)C)NC(=O)C=C

InChI

InChI=1S/C19H19ClN6O3S/c1-4-16(27)22-15-9-11(2)17(12(3)10-15)30(28,29)26-18(21)24-19(25-26)23-14-7-5-13(20)6-8-14/h4-10H,1H2,2-3H3,(H,22,27)(H3,21,23,24,25)

InChIKey

HNLQKKYQQBZPKO-UHFFFAOYSA-N

Compound name

N-[4-[[5-amino-3-(4-chloroanilino)-1,2,4-triazol-1-yl]sulfonyl]-3,5-dimethylphenyl]prop-2-enamide

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]+	447.10005	206.1
[M+Na]+	469.08199	215.5
[M-H]-	445.08549	213.3
[M+NH4]+	464.12659	213.5
[M+K]+	485.05593	207.7
[M+H-H2O]+	429.09003	197.1
[M+HCOO]-	491.09097	218.2
[M+CH3COO]-	505.10662	234.1
[M+Na-2H]-	467.06744	205.5
[M]+	446.09222	210.4
[M]-	446.09332	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.10005

206.1

[M+Na]+

469.08199

215.5

[M-H]-

445.08549

213.3

[M+NH4]+

464.12659

213.5

[M+K]+

485.05593

207.7

[M+H-H2O]+

429.09003

197.1

[M+HCOO]-

491.09097

218.2

[M+CH3COO]-

505.10662

234.1

[M+Na-2H]-

467.06744

205.5

[M]+

446.09222

210.4

[M]-

446.09332

210.4

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

Schembl25293646

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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