CID 71386800

4-isocyanobut-1-ene

Structural Information

Molecular Formula
C5H7N
SMILES
C=CCC[N+]#[C-]
InChI
InChI=1S/C5H7N/c1-3-4-5-6-2/h3H,1,4-5H2
InChIKey
UTUJBZSIIVOFIF-UHFFFAOYSA-N
Compound name
4-isocyanobut-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

81.057846 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 82.065122 118.5
[M+Na]+ 104.047064 128.2
[M-H]- 80.050570 118.5
[M+NH4]+ 99.091669 139.6
[M+K]+ 120.021004 122.5
[M+H-H2O]+ 64.055106 113.0
[M+HCOO]- 126.056047 138.7
[M+CH3COO]- 140.071697 170.1
[M+Na-2H]- 102.032512 126.6
[M]+ 81.05729742 110.9
[M]- 81.05839458 110.9
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

No patent data available for this compound.