CID 23043

Brn 2580525

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CC1=C(C(=C(C=C1)C(C)C)O)C(=O)OC

InChI

InChI=1S/C12H16O3/c1-7(2)9-6-5-8(3)10(11(9)13)12(14)15-4/h5-7,13H,1-4H3

InChIKey

KGKUFUAVDRILEF-UHFFFAOYSA-N

Compound name

methyl 2-hydroxy-6-methyl-3-propan-2-ylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 208.10994 Da
Monoisotopic Mass: 3.5
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]+	209.11722	144.5
[M+Na]+	231.09916	152.8
[M-H]-	207.10266	147.6
[M+NH4]+	226.14376	163.5
[M+K]+	247.07310	151.5
[M+H-H2O]+	191.10720	139.3
[M+HCOO]-	253.10814	165.6
[M+CH3COO]-	267.12379	187.6
[M+Na-2H]-	229.08461	146.3
[M]+	208.10939	147.2
[M]-	208.11049	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe