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

84
Patents

176.05072 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.05800 135.9
[M+Na]+ 199.03994 140.7
[M-H]- 175.04344 138.1
[M+NH4]+ 194.08454 154.2
[M+K]+ 215.01388 140.4
[M+H-H2O]+ 159.04798 130.6
[M+HCOO]- 221.04892 149.1
[M+CH3COO]- 235.06457 173.6
[M+Na-2H]- 197.02539 138.4
[M]+ 176.05017 134.7
[M]- 176.05127 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