CID 5085220

3,3'-dimethyl-biphenyl-2,2'-dicarboxylic acid

Structural Information

Molecular Formula
C16H14O4
SMILES
CC1=C(C(=CC=C1)C2=CC=CC(=C2C(=O)O)C)C(=O)O
InChI
InChI=1S/C16H14O4/c1-9-5-3-7-11(13(9)15(17)18)12-8-4-6-10(2)14(12)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKey
PHKLLFUEVATMSI-UHFFFAOYSA-N
Compound name
2-(2-carboxy-3-methylphenyl)-6-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
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 158.5
[M+Na]+ 293.07842 166.8
[M-H]- 269.08192 163.5
[M+NH4]+ 288.12302 173.7
[M+K]+ 309.05236 163.2
[M+H-H2O]+ 253.08646 151.9
[M+HCOO]- 315.08740 178.4
[M+CH3COO]- 329.10305 196.3
[M+Na-2H]- 291.06387 159.5
[M]+ 270.08865 159.4
[M]- 270.08975 159.4
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