CID 16786272

933757-92-7

Structural Information

Molecular Formula
C7H12O3S
SMILES
C1CC(OC1)CSCC(=O)O
InChI
InChI=1S/C7H12O3S/c8-7(9)5-11-4-6-2-1-3-10-6/h6H,1-5H2,(H,8,9)
InChIKey
MJLXXYLWKORWTN-UHFFFAOYSA-N
Compound name
2-(oxolan-2-ylmethylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

176.05072 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.05800 137.8
[M+Na]+ 199.03994 143.7
[M-H]- 175.04344 140.3
[M+NH4]+ 194.08454 158.0
[M+K]+ 215.01388 143.4
[M+H-H2O]+ 159.04798 133.0
[M+HCOO]- 221.04892 153.1
[M+CH3COO]- 235.06457 173.3
[M+Na-2H]- 197.02539 138.8
[M]+ 176.05017 138.8
[M]- 176.05127 138.8
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