CID 154020369

2-methylthionine 1-oxide

Structural Information

Molecular Formula
C9H10OS
SMILES
CC1=CC=CC=CC=CS1=O
InChI
InChI=1S/C9H10OS/c1-9-7-5-3-2-4-6-8-11(9)10/h2-8H,1H3
InChIKey
FDDPRLRTVLSOCM-UHFFFAOYSA-N
Compound name
2-methylthionine 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

166.04524 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.052516 185.4
[M+Na]+ 189.034458 187.0
[M-H]- 165.037964 185.3
[M+NH4]+ 184.079063 185.6
[M+K]+ 205.008398 185.2
[M+H-H2O]+ 149.042500 177.0
[M+HCOO]- 211.043441 186.4
[M+CH3COO]- 225.059091 187.2
[M+Na-2H]- 187.019906 188.6
[M]+ 166.04469142 185.9
[M]- 166.04578858 185.9
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