CID 2756671

Biphenyl-3,4'-dicarboxylic acid 3-isopropyl ester

Structural Information

Molecular Formula
C17H16O4
SMILES
CC(C)OC(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C17H16O4/c1-11(2)21-17(20)15-5-3-4-14(10-15)12-6-8-13(9-7-12)16(18)19/h3-11H,1-2H3,(H,18,19)
InChIKey
VZZVGCVCDJYOGX-UHFFFAOYSA-N
Compound name
4-(3-propan-2-yloxycarbonylphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

284.10486 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11214 164.6
[M+Na]+ 307.09408 177.3
[M+NH4]+ 302.13868 171.2
[M+K]+ 323.06802 172.0
[M-H]- 283.09758 167.1
[M+Na-2H]- 305.07953 171.5
[M]+ 284.10431 167.0
[M]- 284.10541 167.0
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