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

0
Patents

222.0892 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 147.9
[M+Na]+ 245.07842 152.8
[M-H]- 221.08192 153.3
[M+NH4]+ 240.12302 165.3
[M+K]+ 261.05236 152.5
[M+H-H2O]+ 205.08646 141.4
[M+HCOO]- 267.08740 166.3
[M+CH3COO]- 281.10305 182.3
[M+Na-2H]- 243.06387 154.5
[M]+ 222.08865 145.6
[M]- 222.08975 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

No patent data available for this compound.