CID 4289413

Biphenyl-3,5-dicarboxylic acid dimethyl ester

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

270.0892 Da
Monoisotopic Mass

3.3
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