CID 24229519

4-(oxan-4-yloxy)benzoic acid

Structural Information

Molecular Formula
C12H14O4
SMILES
C1COCCC1OC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H14O4/c13-12(14)9-1-3-10(4-2-9)16-11-5-7-15-8-6-11/h1-4,11H,5-8H2,(H,13,14)
InChIKey
MPNYLYRGNCZFFH-UHFFFAOYSA-N
Compound name
4-(oxan-4-yloxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

133
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 147.1
[M+Na]+ 245.078418 151.8
[M-H]- 221.081924 152.4
[M+NH4]+ 240.123023 162.7
[M+K]+ 261.052358 151.3
[M+H-H2O]+ 205.086460 140.1
[M+HCOO]- 267.087401 165.5
[M+CH3COO]- 281.103051 183.9
[M+Na-2H]- 243.063866 151.8
[M]+ 222.08865142 144.8
[M]- 222.08974858 144.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe