CID 71685607

4-(benzyloxy)oxane-4-carboxylic acid

Structural Information

Molecular Formula
C13H16O4
SMILES
C1COCCC1(C(=O)O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H16O4/c14-12(15)13(6-8-16-9-7-13)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,15)
InChIKey
OVBNUUMAZBAULI-UHFFFAOYSA-N
Compound name
4-phenylmethoxyoxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

236.10486 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 152.5
[M+Na]+ 259.09408 156.9
[M-H]- 235.09758 157.7
[M+NH4]+ 254.13868 169.3
[M+K]+ 275.06802 156.4
[M+H-H2O]+ 219.10212 145.8
[M+HCOO]- 281.10306 170.6
[M+CH3COO]- 295.11871 185.3
[M+Na-2H]- 257.07953 158.5
[M]+ 236.10431 150.5
[M]- 236.10541 150.5
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