CID 638765

3-benzyloxycyclobutane-1,1-dicarboxylic acid

Structural Information

Molecular Formula
C13H14O5
SMILES
C1C(CC1(C(=O)O)C(=O)O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H14O5/c14-11(15)13(12(16)17)6-10(7-13)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,16,17)
InChIKey
LYRCCQROQBVCRV-UHFFFAOYSA-N
Compound name
3-phenylmethoxycyclobutane-1,1-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

250.08412 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.09140 155.3
[M+Na]+ 273.07334 159.5
[M-H]- 249.07684 159.0
[M+NH4]+ 268.11794 165.8
[M+K]+ 289.04728 160.9
[M+H-H2O]+ 233.08138 144.4
[M+HCOO]- 295.08232 173.0
[M+CH3COO]- 309.09797 190.7
[M+Na-2H]- 271.05879 157.8
[M]+ 250.08357 163.7
[M]- 250.08467 163.7
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