CID 14631560

4-chloro-2-methylbut-2-enenitrile

Structural Information

Molecular Formula
C5H6ClN
SMILES
C/C(=C\CCl)/C#N
InChI
InChI=1S/C5H6ClN/c1-5(4-7)2-3-6/h2H,3H2,1H3/b5-2+
InChIKey
PBUZUSQUHSUTJE-GORDUTHDSA-N
Compound name
(E)-4-chloro-2-methylbut-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

115.018875 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.026151 120.4
[M+Na]+ 138.008093 131.0
[M-H]- 114.011599 121.6
[M+NH4]+ 133.052698 141.9
[M+K]+ 153.982033 128.3
[M+H-H2O]+ 98.016135 110.9
[M+HCOO]- 160.017076 136.5
[M+CH3COO]- 174.032726 182.2
[M+Na-2H]- 135.993541 126.5
[M]+ 115.01832642 116.8
[M]- 115.01942358 116.8
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