CID 18675863

436799-83-6

Structural Information

Molecular Formula
C8H7ClN2O
SMILES
COC1=C(C=CN=C1CC#N)Cl
InChI
InChI=1S/C8H7ClN2O/c1-12-8-6(9)3-5-11-7(8)2-4-10/h3,5H,2H2,1H3
InChIKey
RRDRPVRKPDXOAZ-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-methoxypyridin-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

182.02469 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.03197 132.6
[M+Na]+ 205.01391 144.7
[M-H]- 181.01741 134.8
[M+NH4]+ 200.05851 150.5
[M+K]+ 220.98785 140.8
[M+H-H2O]+ 165.02195 120.6
[M+HCOO]- 227.02289 148.6
[M+CH3COO]- 241.03854 192.6
[M+Na-2H]- 202.99936 139.2
[M]+ 182.02414 131.2
[M]- 182.02524 131.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe