CID 521801

5731-13-5

Structural Information

Molecular Formula
C15H14O2
SMILES
CCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C15H14O2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h3-10H,2H2,1H3,(H,16,17)
InChIKey
SCEBDBNGUCNRCE-UHFFFAOYSA-N
Compound name
4-(4-ethylphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

352
Patents

226.09938 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.10666 149.8
[M+Na]+ 249.08860 157.4
[M-H]- 225.09210 155.5
[M+NH4]+ 244.13320 167.2
[M+K]+ 265.06254 153.4
[M+H-H2O]+ 209.09664 142.9
[M+HCOO]- 271.09758 172.0
[M+CH3COO]- 285.11323 188.8
[M+Na-2H]- 247.07405 154.3
[M]+ 226.09883 149.7
[M]- 226.09993 149.7
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