CID 16227979

3-(oxolan-2-ylmethoxy)benzoic acid

Structural Information

Molecular Formula
C12H14O4
SMILES
C1CC(OC1)COC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C12H14O4/c13-12(14)9-3-1-4-10(7-9)16-8-11-5-2-6-15-11/h1,3-4,7,11H,2,5-6,8H2,(H,13,14)
InChIKey
PTDDXWIOXRBSEF-UHFFFAOYSA-N
Compound name
3-(oxolan-2-ylmethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.0892 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 147.5
[M+Na]+ 245.078418 153.2
[M-H]- 221.081924 153.2
[M+NH4]+ 240.123023 165.1
[M+K]+ 261.052358 152.5
[M+H-H2O]+ 205.086460 141.3
[M+HCOO]- 267.087401 168.1
[M+CH3COO]- 281.103051 183.4
[M+Na-2H]- 243.063866 150.8
[M]+ 222.08865142 147.4
[M]- 222.08974858 147.4
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

No patent data available for this compound.