CID 468772

Schembl8938469

Structural Information

Molecular Formula
C23H19ClN2O2S
SMILES
C1=CC=C(C=C1)SC2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC(=CC=C4)CO
InChI
InChI=1S/C23H19ClN2O2S/c24-17-9-10-20-19(12-17)22(29-18-7-2-1-3-8-18)21(26-20)23(28)25-13-15-5-4-6-16(11-15)14-27/h1-12,26-27H,13-14H2,(H,25,28)
InChIKey
ZBSCIUSXWPSOQN-UHFFFAOYSA-N
Compound name
5-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

422.08557 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.09285 197.2
[M+Na]+ 445.07479 206.3
[M-H]- 421.07829 204.6
[M+NH4]+ 440.11939 208.7
[M+K]+ 461.04873 196.8
[M+H-H2O]+ 405.08283 189.6
[M+HCOO]- 467.08377 208.8
[M+CH3COO]- 481.09942 206.4
[M+Na-2H]- 443.06024 197.8
[M]+ 422.08502 202.0
[M]- 422.08612 202.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe