CID 506859

Chembl82052

Structural Information

Molecular Formula
C16H14ClN3OS
SMILES
CC1=CC=C(C=C1)SC2=C(NC3=C2C=C(C=C3)Cl)C(=O)NN
InChI
InChI=1S/C16H14ClN3OS/c1-9-2-5-11(6-3-9)22-15-12-8-10(17)4-7-13(12)19-14(15)16(21)20-18/h2-8,19H,18H2,1H3,(H,20,21)
InChIKey
CIELWHDQEUIXME-UHFFFAOYSA-N
Compound name
5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

331.0546 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.06188 173.5
[M+Na]+ 354.04382 184.2
[M-H]- 330.04732 179.3
[M+NH4]+ 349.08842 189.5
[M+K]+ 370.01776 176.0
[M+H-H2O]+ 314.05186 167.3
[M+HCOO]- 376.05280 187.6
[M+CH3COO]- 390.06845 184.8
[M+Na-2H]- 352.02927 174.9
[M]+ 331.05405 177.1
[M]- 331.05515 177.1
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