CID 76008

N-butyl isocyanide

Structural Information

Molecular Formula
C5H9N
SMILES
CCCC[N+]#[C-]
InChI
InChI=1S/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3
InChIKey
FSBLVBBRXSCOKU-UHFFFAOYSA-N
Compound name
1-isocyanobutane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

29
References

1252
Patents

83.0735 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 84.080776 118.6
[M+Na]+ 106.06272 128.0
[M-H]- 82.066224 118.6
[M+NH4]+ 101.10732 139.7
[M+K]+ 122.03666 122.9
[M+H-H2O]+ 66.070760 113.0
[M+HCOO]- 128.07170 138.6
[M+CH3COO]- 142.08735 171.1
[M+Na-2H]- 104.04817 126.8
[M]+ 83.072951 111.6
[M]- 83.074049 111.6
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