CID 506855

1h-indole-2-carboxamide, 5-chloro-3-[(3,5-dimethylphenyl)thio]-

Structural Information

Molecular Formula
C17H15ClN2OS
SMILES
CC1=CC(=CC(=C1)SC2=C(NC3=C2C=C(C=C3)Cl)C(=O)N)C
InChI
InChI=1S/C17H15ClN2OS/c1-9-5-10(2)7-12(6-9)22-16-13-8-11(18)3-4-14(13)20-15(16)17(19)21/h3-8,20H,1-2H3,(H2,19,21)
InChIKey
JIOPNWUVWRQXLA-UHFFFAOYSA-N
Compound name
5-chloro-3-(3,5-dimethylphenyl)sulfanyl-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

330.05936 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.06664 174.8
[M+Na]+ 353.04858 186.7
[M-H]- 329.05208 180.9
[M+NH4]+ 348.09318 191.5
[M+K]+ 369.02252 178.4
[M+H-H2O]+ 313.05662 169.0
[M+HCOO]- 375.05756 187.5
[M+CH3COO]- 389.07321 186.5
[M+Na-2H]- 351.03403 174.1
[M]+ 330.05881 179.9
[M]- 330.05991 179.9
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

No patent data available for this compound.