CID 468775

Schembl8938409

Structural Information

Molecular Formula
C22H17ClN2O2S
SMILES
C1=CC=C(C=C1)SC2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC(=CC=C4)O
InChI
InChI=1S/C22H17ClN2O2S/c23-15-9-10-19-18(12-15)21(28-17-7-2-1-3-8-17)20(25-19)22(27)24-13-14-5-4-6-16(26)11-14/h1-12,25-26H,13H2,(H,24,27)
InChIKey
KKQBVVWVOAQXCJ-UHFFFAOYSA-N
Compound name
5-chloro-N-[(3-hydroxyphenyl)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

408.06992 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.07720 192.9
[M+Na]+ 431.05914 202.5
[M-H]- 407.06264 200.6
[M+NH4]+ 426.10374 205.1
[M+K]+ 447.03308 193.2
[M+H-H2O]+ 391.06718 185.6
[M+HCOO]- 453.06812 204.9
[M+CH3COO]- 467.08377 202.6
[M+Na-2H]- 429.04459 194.0
[M]+ 408.06937 197.5
[M]- 408.07047 197.5
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