CID 131955097

Efx

Structural Information

Molecular Formula
C15H14O4
SMILES
COC(=O)C1CC=CC(=C1)C2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C15H14O4/c1-19-15(18)13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(16)17/h2-6,8-9,13H,7H2,1H3,(H,16,17)
InChIKey
HHZLWXQSHBEKQH-UHFFFAOYSA-N
Compound name
3-(3-methoxycarbonylcyclohexa-1,5-dien-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.0892 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.096476 156.2
[M+Na]+ 281.078418 162.6
[M-H]- 257.081924 161.7
[M+NH4]+ 276.123023 172.0
[M+K]+ 297.052358 160.1
[M+H-H2O]+ 241.086460 149.1
[M+HCOO]- 303.087401 176.6
[M+CH3COO]- 317.103051 192.8
[M+Na-2H]- 279.063866 158.6
[M]+ 258.08865142 156.2
[M]- 258.08974858 156.2
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.