CID 12086

4-ethylbenzoic acid

Structural Information

Molecular Formula
C9H10O2
SMILES
CCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKey
ZQVKTHRQIXSMGY-UHFFFAOYSA-N
Compound name
4-ethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

30
References

4498
Patents

150.06808 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.07536 130.1
[M+Na]+ 173.05730 142.7
[M+NH4]+ 168.10190 138.5
[M+K]+ 189.03124 136.9
[M-H]- 149.06080 131.6
[M+Na-2H]- 171.04275 136.8
[M]+ 150.06753 132.2
[M]- 150.06863 132.2
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