CID 50998165

5-ethyl-3-methylbenzoic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

CCC1=CC(=CC(=C1)C)C(=O)O

InChI

InChI=1S/C10H12O2/c1-3-8-4-7(2)5-9(6-8)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)

InChIKey

HMYMBGCKYVFVIW-UHFFFAOYSA-N

Compound name

3-ethyl-5-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 164.08372 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	165.09100	132.9
[M+Na]+	187.07294	141.4
[M-H]-	163.07644	135.8
[M+NH4]+	182.11754	153.4
[M+K]+	203.04688	139.4
[M+H-H2O]+	147.08098	127.9
[M+HCOO]-	209.08192	155.4
[M+CH3COO]-	223.09757	178.0
[M+Na-2H]-	185.05839	137.6
[M]+	164.08317	133.7
[M]-	164.08427	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe