CID 506881

Chembl419108

Structural Information

Molecular Formula

C₁₆H₁₄ClN₃O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NN

InChI

InChI=1S/C16H14ClN3O3S/c1-9-2-5-11(6-3-9)24(22,23)15-12-8-10(17)4-7-13(12)19-14(15)16(21)20-18/h2-8,19H,18H2,1H3,(H,20,21)

InChIKey

XZJNWUDCMFKWLL-UHFFFAOYSA-N

Compound name

5-chloro-3-(4-methylphenyl)sulfonyl-1H-indole-2-carbohydrazide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 8
Patents: 363.04443 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

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]+	364.05171	181.4
[M+Na]+	386.03365	192.1
[M-H]-	362.03715	187.5
[M+NH4]+	381.07825	195.8
[M+K]+	402.00759	184.8
[M+H-H2O]+	346.04169	175.6
[M+HCOO]-	408.04263	194.6
[M+CH3COO]-	422.05828	211.8
[M+Na-2H]-	384.01910	184.1
[M]+	363.04388	185.8
[M]-	363.04498	185.8

Literature stripe

literature stripe

Patent stripe

patents stripe