CID 454845

1h-indole, 2-[(phenylsulfinyl)methyl]-3-(phenylthio)-

Structural Information

Molecular Formula
C21H17NOS2
SMILES
C1=CC=C(C=C1)SC2=C(NC3=CC=CC=C32)CS(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H17NOS2/c23-25(17-11-5-2-6-12-17)15-20-21(24-16-9-3-1-4-10-16)18-13-7-8-14-19(18)22-20/h1-14,22H,15H2
InChIKey
WEJMICDBYIOXOH-UHFFFAOYSA-N
Compound name
2-(benzenesulfinylmethyl)-3-phenylsulfanyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

363.07516 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.08244 181.4
[M+Na]+ 386.06438 191.5
[M-H]- 362.06788 189.8
[M+NH4]+ 381.10898 195.7
[M+K]+ 402.03832 182.7
[M+H-H2O]+ 346.07242 174.5
[M+HCOO]- 408.07336 193.7
[M+CH3COO]- 422.08901 192.0
[M+Na-2H]- 384.04983 182.7
[M]+ 363.07461 184.7
[M]- 363.07571 184.7
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