CID 43241353

933699-73-1

Structural Information

Molecular Formula
C8H14O3S
SMILES
C1CCOC(C1)CSCC(=O)O
InChI
InChI=1S/C8H14O3S/c9-8(10)6-12-5-7-3-1-2-4-11-7/h7H,1-6H2,(H,9,10)
InChIKey
XTLOAIAZNBWRHR-UHFFFAOYSA-N
Compound name
2-(oxan-2-ylmethylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.06636 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.073636 140.4
[M+Na]+ 213.055578 144.7
[M-H]- 189.059084 142.4
[M+NH4]+ 208.100183 158.1
[M+K]+ 229.029518 144.1
[M+H-H2O]+ 173.063620 134.9
[M+HCOO]- 235.064561 153.3
[M+CH3COO]- 249.080211 176.6
[M+Na-2H]- 211.041026 142.4
[M]+ 190.06581142 139.5
[M]- 190.06690858 139.5
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

No patent data available for this compound.