CID 11137098

4-isocyanatobut-1-ene

Structural Information

Molecular Formula
C5H7NO
SMILES
C=CCCN=C=O
InChI
InChI=1S/C5H7NO/c1-2-3-4-6-5-7/h2H,1,3-4H2
InChIKey
VNKGGLJCICOLTE-UHFFFAOYSA-N
Compound name
4-isocyanatobut-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

197
Patents

97.052765 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.060041 115.9
[M+Na]+ 120.041983 124.0
[M-H]- 96.045489 117.9
[M+NH4]+ 115.086588 139.7
[M+K]+ 136.015923 123.7
[M+H-H2O]+ 80.050025 111.3
[M+HCOO]- 142.050966 143.4
[M+CH3COO]- 156.066616 170.2
[M+Na-2H]- 118.027431 124.5
[M]+ 97.05221642 117.2
[M]- 97.05331358 117.2
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