CID 893

Methyl-coenzyme m

Structural Information

Molecular Formula
C3H8O3S2
SMILES
CSCCS(=O)(=O)O
InChI
InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)
InChIKey
FGMRHOCVEPGURB-UHFFFAOYSA-N
Compound name
2-methylsulfanylethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

41
References

267
Patents

155.99149 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.998766 128.2
[M+Na]+ 178.980708 136.4
[M-H]- 154.984214 127.3
[M+NH4]+ 174.025313 148.8
[M+K]+ 194.954648 133.5
[M+H-H2O]+ 138.988750 123.8
[M+HCOO]- 200.989691 139.5
[M+CH3COO]- 215.005341 169.1
[M+Na-2H]- 176.966156 130.7
[M]+ 155.99094142 131.3
[M]- 155.99203858 131.3
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