CID 206206

4-(1,3-oxathiolan-2-yl)-alpha-methylbenzeneacetic acid

Structural Information

Molecular Formula
C12H14O3S
SMILES
CC(C1=CC=C(C=C1)C2OCCS2)C(=O)O
InChI
InChI=1S/C12H14O3S/c1-8(11(13)14)9-2-4-10(5-3-9)12-15-6-7-16-12/h2-5,8,12H,6-7H2,1H3,(H,13,14)
InChIKey
ZSOLNVZNFCVCJV-UHFFFAOYSA-N
Compound name
2-[4-(1,3-oxathiolan-2-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.06636 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.07364 152.9
[M+Na]+ 261.05558 158.8
[M-H]- 237.05908 158.9
[M+NH4]+ 256.10018 170.6
[M+K]+ 277.02952 157.3
[M+H-H2O]+ 221.06362 147.4
[M+HCOO]- 283.06456 167.4
[M+CH3COO]- 297.08021 186.0
[M+Na-2H]- 259.04103 152.2
[M]+ 238.06581 153.2
[M]- 238.06691 153.2
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.