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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.