CID 4276977

2,6-bis(3-methylphenyl)benzoic acid

Structural Information

Molecular Formula
C21H18O2
SMILES
CC1=CC(=CC=C1)C2=C(C(=CC=C2)C3=CC=CC(=C3)C)C(=O)O
InChI
InChI=1S/C21H18O2/c1-14-6-3-8-16(12-14)18-10-5-11-19(20(18)21(22)23)17-9-4-7-15(2)13-17/h3-13H,1-2H3,(H,22,23)
InChIKey
CXRBTVICLMOOCO-UHFFFAOYSA-N
Compound name
2,6-bis(3-methylphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.13068 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.13796 171.2
[M+Na]+ 325.11990 179.2
[M-H]- 301.12340 180.2
[M+NH4]+ 320.16450 185.4
[M+K]+ 341.09384 173.5
[M+H-H2O]+ 285.12794 162.6
[M+HCOO]- 347.12888 192.6
[M+CH3COO]- 361.14453 205.3
[M+Na-2H]- 323.10535 173.4
[M]+ 302.13013 171.3
[M]- 302.13123 171.3
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.