CID 118991490

1227570-74-2

Structural Information

Molecular Formula

C₈H₇ClN₂O

SMILES

COC1=NC(=C(C=C1)CC#N)Cl

InChI

InChI=1S/C8H7ClN2O/c1-12-7-3-2-6(4-5-10)8(9)11-7/h2-3H,4H2,1H3

InChIKey

UIFMGKIPRHOBMV-UHFFFAOYSA-N

Compound name

2-(2-chloro-6-methoxy-3-pyridinyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 182.02469 Da
Monoisotopic Mass: 1.8
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]+	183.031966	132.6
[M+Na]+	205.013908	144.7
[M-H]-	181.017414	134.8
[M+NH4]+	200.058513	150.5
[M+K]+	220.987848	140.8
[M+H-H2O]+	165.021950	120.6
[M+HCOO]-	227.022891	148.6
[M+CH3COO]-	241.038541	192.6
[M+Na-2H]-	202.999356	139.2
[M]+	182.02414142	131.2
[M]-	182.02523858	131.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe