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]+ 116.02615 120.4
[M+Na]+ 138.00809 131.0
[M-H]- 114.01160 121.6
[M+NH4]+ 133.05270 141.9
[M+K]+ 153.98203 128.3
[M+H-H2O]+ 98.016135 110.9
[M+HCOO]- 160.01708 136.5
[M+CH3COO]- 174.03273 182.2
[M+Na-2H]- 135.99354 126.5
[M]+ 115.01833 116.8
[M]- 115.01942 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