CID 30234

2-methyl-5-ethylsalicylic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

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

InChI

InChI=1S/C10H12O3/c1-3-7-5-4-6(2)8(9(7)11)10(12)13/h4-5,11H,3H2,1-2H3,(H,12,13)

InChIKey

YZEVAVNJHBUZFP-UHFFFAOYSA-N

Compound name

3-ethyl-2-hydroxy-6-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 180.07864 Da
Monoisotopic Mass: 2.8
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]+	181.085916	136.2
[M+Na]+	203.067858	145.0
[M-H]-	179.071364	138.0
[M+NH4]+	198.112463	155.5
[M+K]+	219.041798	142.7
[M+H-H2O]+	163.075900	131.4
[M+HCOO]-	225.076841	157.3
[M+CH3COO]-	239.092491	178.8
[M+Na-2H]-	201.053306	139.6
[M]+	180.07809142	136.9
[M]-	180.07918858	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe