CID 22163508

2-isocyanato-2-methylpropanenitrile

Structural Information

Molecular Formula
C5H6N2O
SMILES
CC(C)(C#N)N=C=O
InChI
InChI=1S/C5H6N2O/c1-5(2,3-6)7-4-8/h1-2H3
InChIKey
UDEDMZWYIOCJKZ-UHFFFAOYSA-N
Compound name
2-isocyanato-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

110.04801 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.055286 122.2
[M+Na]+ 133.037228 131.9
[M-H]- 109.040734 124.7
[M+NH4]+ 128.081833 143.2
[M+K]+ 149.011168 132.4
[M+H-H2O]+ 93.045270 111.3
[M+HCOO]- 155.046211 144.1
[M+CH3COO]- 169.061861 185.7
[M+Na-2H]- 131.022676 130.4
[M]+ 110.04746142 118.5
[M]- 110.04855858 118.5
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

patents stripe