CID 12336

4-chlorobutyronitrile

Structural Information

Molecular Formula
C4H6ClN
SMILES
C(CC#N)CCl
InChI
InChI=1S/C4H6ClN/c5-3-1-2-4-6/h1-3H2
InChIKey
ZFCFBWSVQWGOJJ-UHFFFAOYSA-N
Compound name
4-chlorobutanenitrile
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

1812
Patents

103.018875 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 104.026151 115.0
[M+Na]+ 126.008093 125.8
[M-H]- 102.011599 116.2
[M+NH4]+ 121.052698 136.9
[M+K]+ 141.982033 123.6
[M+H-H2O]+ 86.016135 105.5
[M+HCOO]- 148.017076 132.0
[M+CH3COO]- 162.032726 180.3
[M+Na-2H]- 123.993541 122.9
[M]+ 103.01832642 112.3
[M]- 103.01942358 112.3
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