CID 506850

1h-indole-2-carboxamide, 5-chloro-3-[(4-methylphenyl)thio]-

Structural Information

Molecular Formula
C16H13ClN2OS
SMILES
CC1=CC=C(C=C1)SC2=C(NC3=C2C=C(C=C3)Cl)C(=O)N
InChI
InChI=1S/C16H13ClN2OS/c1-9-2-5-11(6-3-9)21-15-12-8-10(17)4-7-13(12)19-14(15)16(18)20/h2-8,19H,1H3,(H2,18,20)
InChIKey
POIPVJOOGQRPFF-UHFFFAOYSA-N
Compound name
5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

316.0437 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.05098 170.1
[M+Na]+ 339.03292 181.6
[M-H]- 315.03642 176.0
[M+NH4]+ 334.07752 187.1
[M+K]+ 355.00686 173.5
[M+H-H2O]+ 299.04096 164.2
[M+HCOO]- 361.04190 183.2
[M+CH3COO]- 375.05755 181.9
[M+Na-2H]- 337.01837 170.6
[M]+ 316.04315 174.4
[M]- 316.04425 174.4
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

No patent data available for this compound.