CID 4962535

7048-42-2

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

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

InChI

InChI=1S/C10H11NO/c1-8-3-4-10(12-2)9(7-8)5-6-11/h3-4,7H,5H2,1-2H3

InChIKey

PNSVXFHBPNXSFB-UHFFFAOYSA-N

Compound name

2-(2-methoxy-5-methylphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 161.08406 Da
Monoisotopic Mass: 1.9
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]+	162.09134	133.6
[M+Na]+	184.07328	146.7
[M+NH4]+	179.11788	139.2
[M+K]+	200.04722	136.8
[M-H]-	160.07678	129.0
[M+Na-2H]-	182.05873	138.5
[M]+	161.08351	133.4
[M]-	161.08461	133.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe