CID 454847

3phso-2phsome-indol

Structural Information

Molecular Formula
C21H17NO2S2
SMILES
C1=CC=C(C=C1)S(=O)CC2=C(C3=CC=CC=C3N2)S(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H17NO2S2/c23-25(16-9-3-1-4-10-16)15-20-21(18-13-7-8-14-19(18)22-20)26(24)17-11-5-2-6-12-17/h1-14,22H,15H2
InChIKey
AMRCRTWECQWVMW-UHFFFAOYSA-N
Compound name
3-(benzenesulfinyl)-2-(benzenesulfinylmethyl)-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.07007 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.07735 185.8
[M+Na]+ 402.05929 195.2
[M-H]- 378.06279 194.1
[M+NH4]+ 397.10389 199.0
[M+K]+ 418.03323 187.1
[M+H-H2O]+ 362.06733 178.8
[M+HCOO]- 424.06827 197.2
[M+CH3COO]- 438.08392 195.8
[M+Na-2H]- 400.04474 186.4
[M]+ 379.06952 189.1
[M]- 379.07062 189.1
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.