CID 16758220

1-benzyl-5-chloro-3-(phenylthio)-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C22H16ClNO2S
SMILES
C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)Cl)C(=C2C(=O)O)SC4=CC=CC=C4
InChI
InChI=1S/C22H16ClNO2S/c23-16-11-12-19-18(13-16)21(27-17-9-5-2-6-10-17)20(22(25)26)24(19)14-15-7-3-1-4-8-15/h1-13H,14H2,(H,25,26)
InChIKey
RFESUVTWCSFPBG-UHFFFAOYSA-N
Compound name
1-benzyl-5-chloro-3-phenylsulfanylindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

393.05902 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.06630 191.2
[M+Na]+ 416.04824 202.2
[M-H]- 392.05174 200.3
[M+NH4]+ 411.09284 204.9
[M+K]+ 432.02218 193.6
[M+H-H2O]+ 376.05628 183.6
[M+HCOO]- 438.05722 203.6
[M+CH3COO]- 452.07287 202.0
[M+Na-2H]- 414.03369 191.4
[M]+ 393.05847 198.0
[M]- 393.05957 198.0
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