CID 506884

Chembl80022

Structural Information

Molecular Formula
C17H16ClN3O3S
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NN)C
InChI
InChI=1S/C17H16ClN3O3S/c1-9-5-10(2)7-12(6-9)25(23,24)16-13-8-11(18)3-4-14(13)20-15(16)17(22)21-19/h3-8,20H,19H2,1-2H3,(H,21,22)
InChIKey
PFZGBYBTACWNGP-UHFFFAOYSA-N
Compound name
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

377.0601 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.06738 186.3
[M+Na]+ 400.04932 197.3
[M-H]- 376.05282 192.6
[M+NH4]+ 395.09392 200.4
[M+K]+ 416.02326 189.9
[M+H-H2O]+ 360.05736 180.5
[M+HCOO]- 422.05830 199.0
[M+CH3COO]- 436.07395 216.1
[M+Na-2H]- 398.03477 187.8
[M]+ 377.05955 191.4
[M]- 377.06065 191.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe