CID 94301

3-methylbut-2-enenitrile

Structural Information

Molecular Formula
C5H7N
SMILES
CC(=CC#N)C
InChI
InChI=1S/C5H7N/c1-5(2)3-4-6/h3H,1-2H3
InChIKey
AUGKLUNRHYPDAM-UHFFFAOYSA-N
Compound name
3-methylbut-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1038
Patents

81.057846 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 82.065122 116.6
[M+Na]+ 104.04706 127.4
[M+NH4]+ 99.091669 121.9
[M+K]+ 120.02100 118.9
[M-H]- 80.050570 109.7
[M+Na-2H]- 102.03251 119.2
[M]+ 81.057297 115.2
[M]- 81.058395 115.2
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