CID 9954280

Ntzdpa

Structural Information

Molecular Formula
C22H15Cl2NO2S
SMILES
C1=CC=C(C=C1)SC2=C(N(C3=C2C=C(C=C3)Cl)CC4=CC=C(C=C4)Cl)C(=O)O
InChI
InChI=1S/C22H15Cl2NO2S/c23-15-8-6-14(7-9-15)13-25-19-11-10-16(24)12-18(19)21(20(25)22(26)27)28-17-4-2-1-3-5-17/h1-12H,13H2,(H,26,27)
InChIKey
VUPOTURDKDMIGQ-UHFFFAOYSA-N
Compound name
5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

24
Patents

427.02005 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.02733 198.6
[M+Na]+ 450.00927 217.3
[M+NH4]+ 445.05387 208.0
[M+K]+ 465.98321 206.0
[M-H]- 426.01277 205.3
[M+Na-2H]- 447.99472 208.1
[M]+ 427.01950 204.6
[M]- 427.02060 204.6
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