CID 3074728

161193-03-9

Structural Information

Molecular Formula
C7H12O4S
SMILES
CC(=O)OC(CCSC)C(=O)O
InChI
InChI=1S/C7H12O4S/c1-5(8)11-6(7(9)10)3-4-12-2/h6H,3-4H2,1-2H3,(H,9,10)
InChIKey
UTGWZXSWRKCSSY-UHFFFAOYSA-N
Compound name
2-acetyloxy-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

192.04562 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.052896 140.9
[M+Na]+ 215.034838 146.8
[M-H]- 191.038344 139.8
[M+NH4]+ 210.079443 159.9
[M+K]+ 231.008778 146.3
[M+H-H2O]+ 175.042880 135.9
[M+HCOO]- 237.043821 155.6
[M+CH3COO]- 251.059471 179.4
[M+Na-2H]- 213.020286 140.2
[M]+ 192.04507142 145.1
[M]- 192.04616858 145.1
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