CID 108747

[1,1'-biphenyl]-3,4'-dicarboxylic acid, dimethyl ester

Structural Information

Molecular Formula
C16H14O4
SMILES
COC(=O)C1=CC=C(C=C1)C2=CC(=CC=C2)C(=O)OC
InChI
InChI=1S/C16H14O4/c1-19-15(17)12-8-6-11(7-9-12)13-4-3-5-14(10-13)16(18)20-2/h3-10H,1-2H3
InChIKey
WECHJLDENFZQRV-UHFFFAOYSA-N
Compound name
methyl 3-(4-methoxycarbonylphenyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

270.0892 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09648 159.4
[M+Na]+ 293.07842 166.9
[M-H]- 269.08192 166.5
[M+NH4]+ 288.12302 175.6
[M+K]+ 309.05236 164.8
[M+H-H2O]+ 253.08646 151.7
[M+HCOO]- 315.08740 182.4
[M+CH3COO]- 329.10305 197.3
[M+Na-2H]- 291.06387 162.7
[M]+ 270.08865 162.9
[M]- 270.08975 162.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe