CID 95335

Dimethyl mercaptosuccinate

Structural Information

Molecular Formula
C6H10O4S
SMILES
COC(=O)CC(C(=O)OC)S
InChI
InChI=1S/C6H10O4S/c1-9-5(7)3-4(11)6(8)10-2/h4,11H,3H2,1-2H3
InChIKey
WTRNXHQNTGJCBK-UHFFFAOYSA-N
Compound name
dimethyl 2-sulfanylbutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

92
Patents

178.02998 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.03726 135.9
[M+Na]+ 201.01920 142.7
[M-H]- 177.02270 136.5
[M+NH4]+ 196.06380 156.3
[M+K]+ 216.99314 143.4
[M+H-H2O]+ 161.02724 130.9
[M+HCOO]- 223.02818 152.5
[M+CH3COO]- 237.04383 178.4
[M+Na-2H]- 199.00465 136.2
[M]+ 178.02943 141.6
[M]- 178.03053 141.6
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