CID 22146711

189936-27-4

Structural Information

Molecular Formula
C7H5ClN2
SMILES
C1=C(C=NC=C1C#N)CCl
InChI
InChI=1S/C7H5ClN2/c8-2-6-1-7(3-9)5-10-4-6/h1,4-5H,2H2
InChIKey
XHUTYLPZWIBCIZ-UHFFFAOYSA-N
Compound name
5-(chloromethyl)pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

336
Patents

152.01413 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.021406 126.8
[M+Na]+ 175.003348 138.5
[M-H]- 151.006854 128.7
[M+NH4]+ 170.047953 145.5
[M+K]+ 190.977288 134.2
[M+H-H2O]+ 135.011390 114.8
[M+HCOO]- 197.012331 142.9
[M+CH3COO]- 211.027981 187.1
[M+Na-2H]- 172.988796 134.5
[M]+ 152.01358142 123.4
[M]- 152.01467858 123.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe