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]+ 153.06586 127.8
[M+Na]+ 175.04780 136.7
[M-H]- 151.05130 132.6
[M+NH4]+ 170.09240 147.5
[M+K]+ 191.02174 135.7
[M+H-H2O]+ 135.05584 116.0
[M+HCOO]- 197.05678 147.7
[M+CH3COO]- 211.07243 189.0
[M+Na-2H]- 173.03325 136.7
[M]+ 152.05803 121.4
[M]- 152.05913 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.