CID 13400000

24830-44-2

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

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

InChI

InChI=1S/C11H15NO2/c1-7(2)9-5-4-8(6-10(9)12)11(13)14-3/h4-7H,12H2,1-3H3

InChIKey

CBUMMHYVLRMUDS-UHFFFAOYSA-N

Compound name

methyl 3-amino-4-propan-2-ylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 193.11028 Da
Monoisotopic Mass: 2.2
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]+	194.11756	142.9
[M+Na]+	216.09950	150.3
[M-H]-	192.10300	146.5
[M+NH4]+	211.14410	162.3
[M+K]+	232.07344	149.0
[M+H-H2O]+	176.10754	137.0
[M+HCOO]-	238.10848	165.9
[M+CH3COO]-	252.12413	188.1
[M+Na-2H]-	214.08495	145.4
[M]+	193.10973	143.4
[M]-	193.11083	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe