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]+ 177.057996 137.8
[M+Na]+ 199.039938 143.7
[M-H]- 175.043444 140.3
[M+NH4]+ 194.084543 158.0
[M+K]+ 215.013878 143.4
[M+H-H2O]+ 159.047980 133.0
[M+HCOO]- 221.048921 153.1
[M+CH3COO]- 235.064571 173.3
[M+Na-2H]- 197.025386 138.8
[M]+ 176.05017142 138.8
[M]- 176.05126858 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