CID 82236593

4-phenoxyoxane-4-carboxylic acid

Structural Information

Molecular Formula
C12H14O4
SMILES
C1COCCC1(C(=O)O)OC2=CC=CC=C2
InChI
InChI=1S/C12H14O4/c13-11(14)12(6-8-15-9-7-12)16-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
InChIKey
MRLSCYGGONLXRQ-UHFFFAOYSA-N
Compound name
4-phenoxyoxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

222.0892 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 147.9
[M+Na]+ 245.078418 152.8
[M-H]- 221.081924 153.3
[M+NH4]+ 240.123023 165.3
[M+K]+ 261.052358 152.5
[M+H-H2O]+ 205.086460 141.4
[M+HCOO]- 267.087401 166.3
[M+CH3COO]- 281.103051 182.3
[M+Na-2H]- 243.063866 154.5
[M]+ 222.08865142 145.6
[M]- 222.08974858 145.6
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