CID 82884171

4-isocyanatooxane-4-carbonitrile

Structural Information

Molecular Formula
C7H8N2O2
SMILES
C1COCCC1(C#N)N=C=O
InChI
InChI=1S/C7H8N2O2/c8-5-7(9-6-10)1-3-11-4-2-7/h1-4H2
InChIKey
UMTSKUHKWCKWOF-UHFFFAOYSA-N
Compound name
4-isocyanatooxane-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

152.05858 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.065856 127.8
[M+Na]+ 175.047798 136.7
[M-H]- 151.051304 132.6
[M+NH4]+ 170.092403 147.5
[M+K]+ 191.021738 135.7
[M+H-H2O]+ 135.055840 116.0
[M+HCOO]- 197.056781 147.7
[M+CH3COO]- 211.072431 189.0
[M+Na-2H]- 173.033246 136.7
[M]+ 152.05803142 121.4
[M]- 152.05912858 121.4
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.