CID 54595036

4-isocyanatocyclopent-1-ene

Structural Information

Molecular Formula
C6H7NO
SMILES
C1C=CCC1N=C=O
InChI
InChI=1S/C6H7NO/c8-5-7-6-3-1-2-4-6/h1-2,6H,3-4H2
InChIKey
LGVOMWADJDNSQE-UHFFFAOYSA-N
Compound name
4-isocyanatocyclopentene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

109.052765 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.06004 118.7
[M+Na]+ 132.04198 126.4
[M-H]- 108.04549 123.7
[M+NH4]+ 127.08659 143.5
[M+K]+ 148.01592 125.9
[M+H-H2O]+ 92.050025 113.3
[M+HCOO]- 154.05097 146.6
[M+CH3COO]- 168.06662 169.7
[M+Na-2H]- 130.02743 126.0
[M]+ 109.05222 117.8
[M]- 109.05331 117.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.