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

27
Patents

250.08412 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.091396 155.3
[M+Na]+ 273.073338 159.5
[M-H]- 249.076844 159.0
[M+NH4]+ 268.117943 165.8
[M+K]+ 289.047278 160.9
[M+H-H2O]+ 233.081380 144.4
[M+HCOO]- 295.082321 173.0
[M+CH3COO]- 309.097971 190.7
[M+Na-2H]- 271.058786 157.8
[M]+ 250.08357142 163.7
[M]- 250.08466858 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