CID 23390734

3-[(propan-2-yl)amino]benzonitrile

Structural Information

Molecular Formula

C₁₀H₁₂N₂

SMILES

CC(C)NC1=CC=CC(=C1)C#N

InChI

InChI=1S/C10H12N2/c1-8(2)12-10-5-3-4-9(6-10)7-11/h3-6,8,12H,1-2H3

InChIKey

SSHDQOKWUBCYJF-UHFFFAOYSA-N

Compound name

3-(propan-2-ylamino)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 160.10005 Da
Monoisotopic Mass: 2.4
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]+	161.107326	137.4
[M+Na]+	183.089268	146.3
[M-H]-	159.092774	140.7
[M+NH4]+	178.133873	156.0
[M+K]+	199.063208	143.5
[M+H-H2O]+	143.097310	125.1
[M+HCOO]-	205.098251	157.9
[M+CH3COO]-	219.113901	194.5
[M+Na-2H]-	181.074716	142.8
[M]+	160.09950142	131.6
[M]-	160.10059858	131.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe