CID 43241353

2-[(oxan-2-ylmethyl)sulfanyl]acetic acid

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]+ 191.07364 140.4
[M+Na]+ 213.05558 144.7
[M-H]- 189.05908 142.4
[M+NH4]+ 208.10018 158.1
[M+K]+ 229.02952 144.1
[M+H-H2O]+ 173.06362 134.9
[M+HCOO]- 235.06456 153.3
[M+CH3COO]- 249.08021 176.6
[M+Na-2H]- 211.04103 142.4
[M]+ 190.06581 139.5
[M]- 190.06691 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.