CID 37912732

3-amino-4-(propan-2-yloxy)benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CC(C)OC1=C(C=C(C=C1)C(=O)O)N

InChI

InChI=1S/C10H13NO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,11H2,1-2H3,(H,12,13)

InChIKey

YIAGHMRDAHWMKF-UHFFFAOYSA-N

Compound name

3-amino-4-propan-2-yloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 195.08954 Da
Monoisotopic Mass: 1.5
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]+	196.096816	141.7
[M+Na]+	218.078758	148.9
[M-H]-	194.082264	144.0
[M+NH4]+	213.123363	160.1
[M+K]+	234.052698	147.5
[M+H-H2O]+	178.086800	135.9
[M+HCOO]-	240.087741	163.7
[M+CH3COO]-	254.103391	185.4
[M+Na-2H]-	216.064206	144.1
[M]+	195.08899142	141.4
[M]-	195.09008858	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe