CID 468764

Schembl8938365

Structural Information

Molecular Formula
C23H19ClN2O2S
SMILES
COC1=CC=CC(=C1)CNC(=O)C2=C(C3=C(N2)C=CC(=C3)Cl)SC4=CC=CC=C4
InChI
InChI=1S/C23H19ClN2O2S/c1-28-17-7-5-6-15(12-17)14-25-23(27)21-22(29-18-8-3-2-4-9-18)19-13-16(24)10-11-20(19)26-21/h2-13,26H,14H2,1H3,(H,25,27)
InChIKey
JKPOHVZFVBEESD-UHFFFAOYSA-N
Compound name
5-chloro-N-[(3-methoxyphenyl)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

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.09285 198.4
[M+Na]+ 445.07479 208.0
[M-H]- 421.07829 207.2
[M+NH4]+ 440.11939 210.6
[M+K]+ 461.04873 199.2
[M+H-H2O]+ 405.08283 190.4
[M+HCOO]- 467.08377 211.4
[M+CH3COO]- 481.09942 208.2
[M+Na-2H]- 443.06024 199.1
[M]+ 422.08502 204.9
[M]- 422.08612 204.9
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