CID 178244228

1-isocyanatoprop-1-en-1-ol

Structural Information

Molecular Formula
C4H5NO2
SMILES
CC=C(N=C=O)O
InChI
InChI=1S/C4H5NO2/c1-2-4(7)5-3-6/h2,7H,1H3
InChIKey
NCZBPQWQTCJFFW-UHFFFAOYSA-N
Compound name
1-isocyanatoprop-1-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

99.03203 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.039306 115.9
[M+Na]+ 122.021248 123.9
[M-H]- 98.024754 116.7
[M+NH4]+ 117.065853 138.9
[M+K]+ 137.995188 123.7
[M+H-H2O]+ 82.029290 111.6
[M+HCOO]- 144.030231 141.5
[M+CH3COO]- 158.045881 166.5
[M+Na-2H]- 120.006696 123.1
[M]+ 99.03148142 115.6
[M]- 99.03257858 115.6
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.