CID 18475723

197445-65-1

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

CC1=C(C=CC(=C1)C(=O)O)N2CCOCC2

InChI

InChI=1S/C12H15NO3/c1-9-8-10(12(14)15)2-3-11(9)13-4-6-16-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)

InChIKey

WFJKSKWRBZDCKE-UHFFFAOYSA-N

Compound name

3-methyl-4-morpholin-4-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 221.1052 Da
Monoisotopic Mass: 1.6
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]+	222.11248	148.8
[M+Na]+	244.09442	154.6
[M-H]-	220.09792	153.0
[M+NH4]+	239.13902	163.5
[M+K]+	260.06836	153.3
[M+H-H2O]+	204.10246	141.2
[M+HCOO]-	266.10340	165.6
[M+CH3COO]-	280.11905	185.7
[M+Na-2H]-	242.07987	152.7
[M]+	221.10465	145.9
[M]-	221.10575	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe