CID 17755226

3-(1,3-dioxolan-2-yl)benzoic acid

Structural Information

Molecular Formula
C10H10O4
SMILES
C1COC(O1)C2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C10H10O4/c11-9(12)7-2-1-3-8(6-7)10-13-4-5-14-10/h1-3,6,10H,4-5H2,(H,11,12)
InChIKey
CKOQSKSHQSFICH-UHFFFAOYSA-N
Compound name
3-(1,3-dioxolan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

194.0579 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.065176 138.5
[M+Na]+ 217.047118 145.2
[M-H]- 193.050624 145.2
[M+NH4]+ 212.091723 156.0
[M+K]+ 233.021058 145.9
[M+H-H2O]+ 177.055160 133.0
[M+HCOO]- 239.056101 158.9
[M+CH3COO]- 253.071751 177.6
[M+Na-2H]- 215.032566 143.8
[M]+ 194.05735142 138.4
[M]- 194.05844858 138.4
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