CID 76849

Chloroisobutyronitrile

Structural Information

Molecular Formula
C4H6ClN
SMILES
CC(C)(C#N)Cl
InChI
InChI=1S/C4H6ClN/c1-4(2,5)3-6/h1-2H3
InChIKey
AMAFFZUDKROYAJ-UHFFFAOYSA-N
Compound name
2-chloro-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

103.018875 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 104.026151 118.6
[M+Na]+ 126.008093 129.7
[M-H]- 102.011599 120.2
[M+NH4]+ 121.052698 140.7
[M+K]+ 141.982033 127.9
[M+H-H2O]+ 86.016135 109.6
[M+HCOO]- 148.017076 134.2
[M+CH3COO]- 162.032726 180.5
[M+Na-2H]- 123.993541 126.6
[M]+ 103.01832642 115.4
[M]- 103.01942358 115.4
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