CID 3017727

((2,3-dimethylphenyl)amino)acetonitrile

Structural Information

Molecular Formula

C₁₀H₁₂N₂

SMILES

CC1=C(C(=CC=C1)NCC#N)C

InChI

InChI=1S/C10H12N2/c1-8-4-3-5-10(9(8)2)12-7-6-11/h3-5,12H,7H2,1-2H3

InChIKey

YWJMVRHCDGQFNQ-UHFFFAOYSA-N

Compound name

2-(2,3-dimethylanilino)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
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	135.5
[M+Na]+	183.089268	145.5
[M-H]-	159.092774	139.2
[M+NH4]+	178.133873	154.5
[M+K]+	199.063208	142.5
[M+H-H2O]+	143.097310	123.5
[M+HCOO]-	205.098251	157.0
[M+CH3COO]-	219.113901	194.8
[M+Na-2H]-	181.074716	141.6
[M]+	160.09950142	130.7
[M]-	160.10059858	130.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe