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]+ 239.073636 152.9
[M+Na]+ 261.055578 158.8
[M-H]- 237.059084 158.9
[M+NH4]+ 256.100183 170.6
[M+K]+ 277.029518 157.3
[M+H-H2O]+ 221.063620 147.4
[M+HCOO]- 283.064561 167.4
[M+CH3COO]- 297.080211 186.0
[M+Na-2H]- 259.041026 152.2
[M]+ 238.06581142 153.2
[M]- 238.06690858 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.