CID 18318734

3-isocyanato-2-methylprop-1-ene

Structural Information

Molecular Formula
C5H7NO
SMILES
CC(=C)CN=C=O
InChI
InChI=1S/C5H7NO/c1-5(2)3-6-4-7/h1,3H2,2H3
InChIKey
BPNXXMUMCQMFLU-UHFFFAOYSA-N
Compound name
3-isocyanato-2-methylprop-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

150
Patents

97.052765 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.060041 116.4
[M+Na]+ 120.041983 124.3
[M-H]- 96.045489 118.5
[M+NH4]+ 115.086588 140.2
[M+K]+ 136.015923 124.5
[M+H-H2O]+ 80.050025 111.9
[M+HCOO]- 142.050966 142.9
[M+CH3COO]- 156.066616 170.9
[M+Na-2H]- 118.027431 123.7
[M]+ 97.05221642 117.1
[M]- 97.05331358 117.1
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