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

25
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 196.5
[M+Na]+ 450.00927 208.4
[M-H]- 426.01277 205.2
[M+NH4]+ 445.05387 209.6
[M+K]+ 465.98321 199.3
[M+H-H2O]+ 410.01731 189.5
[M+HCOO]- 472.01825 203.8
[M+CH3COO]- 486.03390 206.8
[M+Na-2H]- 447.99472 195.4
[M]+ 427.01950 205.0
[M]- 427.02060 205.0
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