CID 506858

Chembl82471

Structural Information

Molecular Formula
C15H12ClN3OS
SMILES
C1=CC=C(C=C1)SC2=C(NC3=C2C=C(C=C3)Cl)C(=O)NN
InChI
InChI=1S/C15H12ClN3OS/c16-9-6-7-12-11(8-9)14(13(18-12)15(20)19-17)21-10-4-2-1-3-5-10/h1-8,18H,17H2,(H,19,20)
InChIKey
YTTMFVVKMWEQFX-UHFFFAOYSA-N
Compound name
5-chloro-3-phenylsulfanyl-1H-indole-2-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

317.03897 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.046246 168.2
[M+Na]+ 340.028188 178.6
[M-H]- 316.031694 173.9
[M+NH4]+ 335.072793 184.6
[M+K]+ 356.002128 170.6
[M+H-H2O]+ 300.036230 162.1
[M+HCOO]- 362.037171 182.8
[M+CH3COO]- 376.052821 179.7
[M+Na-2H]- 338.013636 170.9
[M]+ 317.03842142 171.1
[M]- 317.03951858 171.1
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