CID 12562127

68701-22-4

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

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

InChI

InChI=1S/C10H13NO2/c1-6(2)7-3-4-9(11)8(5-7)10(12)13/h3-6H,11H2,1-2H3,(H,12,13)

InChIKey

QWNMKHLBVHTPFW-UHFFFAOYSA-N

Compound name

2-amino-5-propan-2-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 101
Patents: 179.09464 Da
Monoisotopic Mass: 2.5
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]+	180.101916	138.7
[M+Na]+	202.083858	146.0
[M-H]-	178.087364	141.1
[M+NH4]+	197.128463	157.8
[M+K]+	218.057798	144.0
[M+H-H2O]+	162.091900	133.2
[M+HCOO]-	224.092841	160.5
[M+CH3COO]-	238.108491	183.2
[M+Na-2H]-	200.069306	141.2
[M]+	179.09409142	137.0
[M]-	179.09518858	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe