CID 4447062

2-(oxan-2-ylsulfanyl)acetic acid

Structural Information

Molecular Formula
C7H12O3S
SMILES
C1CCOC(C1)SCC(=O)O
InChI
InChI=1S/C7H12O3S/c8-6(9)5-11-7-3-1-2-4-10-7/h7H,1-5H2,(H,8,9)
InChIKey
NFZDVJZULSKYAY-UHFFFAOYSA-N
Compound name
2-(oxan-2-ylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

176.05072 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.057996 135.9
[M+Na]+ 199.039938 140.7
[M-H]- 175.043444 138.1
[M+NH4]+ 194.084543 154.2
[M+K]+ 215.013878 140.4
[M+H-H2O]+ 159.047980 130.6
[M+HCOO]- 221.048921 149.1
[M+CH3COO]- 235.064571 173.6
[M+Na-2H]- 197.025386 138.4
[M]+ 176.05017142 134.7
[M]- 176.05126858 134.7
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