CID 20396649

5-isocyanatopent-1-ene

Structural Information

Molecular Formula
C6H9NO
SMILES
C=CCCCN=C=O
InChI
InChI=1S/C6H9NO/c1-2-3-4-5-7-6-8/h2H,1,3-5H2
InChIKey
PYHHTRXGWNQGSN-UHFFFAOYSA-N
Compound name
5-isocyanatopent-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

111.06841 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.07569 120.5
[M+Na]+ 134.05763 128.3
[M-H]- 110.06113 122.3
[M+NH4]+ 129.10223 143.8
[M+K]+ 150.03157 127.7
[M+H-H2O]+ 94.065670 115.8
[M+HCOO]- 156.06661 147.7
[M+CH3COO]- 170.08226 173.2
[M+Na-2H]- 132.04308 128.6
[M]+ 111.06786 122.2
[M]- 111.06896 122.2
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