CID 43518279

3-amino-4-isopropoxybenzonitrile

Structural Information

Molecular Formula

C₁₀H₁₂N₂O

SMILES

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

InChI

InChI=1S/C10H12N2O/c1-7(2)13-10-4-3-8(6-11)5-9(10)12/h3-5,7H,12H2,1-2H3

InChIKey

OVRYGMBCMISUCI-UHFFFAOYSA-N

Compound name

3-amino-4-propan-2-yloxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 176.09496 Da
Monoisotopic Mass: 1.7
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]+	177.10224	140.3
[M+Na]+	199.08418	149.9
[M-H]-	175.08768	143.5
[M+NH4]+	194.12878	158.3
[M+K]+	215.05812	147.6
[M+H-H2O]+	159.09222	128.1
[M+HCOO]-	221.09316	160.5
[M+CH3COO]-	235.10881	196.8
[M+Na-2H]-	197.06963	144.1
[M]+	176.09441	135.2
[M]-	176.09551	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe