CID 94301

4786-24-7

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

1158
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 114.5
[M+Na]+ 104.04706 124.2
[M-H]- 80.050570 115.9
[M+NH4]+ 99.091669 136.5
[M+K]+ 120.02100 123.8
[M+H-H2O]+ 64.055106 104.2
[M+HCOO]- 126.05605 134.6
[M+CH3COO]- 140.07170 178.7
[M+Na-2H]- 102.03251 121.1
[M]+ 81.057297 109.3
[M]- 81.058395 109.3
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