CID 519225

2-chloropropionitrile

Structural Information

Molecular Formula
C3H4ClN
SMILES
CC(C#N)Cl
InChI
InChI=1S/C3H4ClN/c1-3(4)2-5/h3H,1H3
InChIKey
JNAYPRPPXRWGQO-UHFFFAOYSA-N
Compound name
2-chloropropanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

2108
Patents

89.00323 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 90.010506 112.0
[M+Na]+ 111.992448 123.0
[M-H]- 87.995954 113.5
[M+NH4]+ 107.037053 134.4
[M+K]+ 127.966388 121.4
[M+H-H2O]+ 72.000490 102.8
[M+HCOO]- 134.001431 128.5
[M+CH3COO]- 148.017081 178.3
[M+Na-2H]- 109.977896 119.2
[M]+ 89.00268142 108.4
[M]- 89.00377858 108.4
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