CID 8110

Butyl isocyanate

Structural Information

Molecular Formula
C5H9NO
SMILES
CCCCN=C=O
InChI
InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3
InChIKey
HNHVTXYLRVGMHD-UHFFFAOYSA-N
Compound name
1-isocyanatobutane
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

28
References

19499
Patents

99.06841 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.075686 117.5
[M+Na]+ 122.057628 125.3
[M-H]- 98.061134 119.4
[M+NH4]+ 117.102233 141.4
[M+K]+ 138.031568 125.7
[M+H-H2O]+ 82.065670 112.8
[M+HCOO]- 144.066611 144.8
[M+CH3COO]- 158.082261 171.1
[M+Na-2H]- 120.043076 126.0
[M]+ 99.06786142 119.5
[M]- 99.06895858 119.5
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