CID 7176

Isobutamben

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

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

InChI

InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8H,7,12H2,1-2H3

InChIKey

PUYOAVGNCWPANW-UHFFFAOYSA-N

Compound name

2-methylpropyl 4-aminobenzoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2101
References: 3446
Patents: 193.11028 Da
Monoisotopic Mass: 2.8
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]+	194.117556	143.6
[M+Na]+	216.099498	150.0
[M-H]-	192.103004	146.8
[M+NH4]+	211.144103	162.7
[M+K]+	232.073438	148.7
[M+H-H2O]+	176.107540	137.4
[M+HCOO]-	238.108481	166.6
[M+CH3COO]-	252.124131	186.9
[M+Na-2H]-	214.084946	146.7
[M]+	193.10973142	143.7
[M]-	193.11082858	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe