CID 16072864

Chembl378773

Structural Information

Molecular Formula
C17H16ClN3O4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NNCCO
InChI
InChI=1S/C17H16ClN3O4S/c18-11-6-7-14-13(10-11)16(15(20-14)17(23)21-19-8-9-22)26(24,25)12-4-2-1-3-5-12/h1-7,10,19-20,22H,8-9H2,(H,21,23)
InChIKey
FDRUBMNDGNJOTQ-UHFFFAOYSA-N
Compound name
3-(benzenesulfonyl)-5-chloro-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

393.055 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.06228 186.3
[M+Na]+ 416.04422 194.9
[M-H]- 392.04772 191.0
[M+NH4]+ 411.08882 198.6
[M+K]+ 432.01816 187.7
[M+H-H2O]+ 376.05226 180.1
[M+HCOO]- 438.05320 198.5
[M+CH3COO]- 452.06885 214.0
[M+Na-2H]- 414.02967 190.4
[M]+ 393.05445 191.2
[M]- 393.05555 191.2
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