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

181
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]+ 120.04198 124.0
[M-H]- 96.045489 117.9
[M+NH4]+ 115.08659 139.7
[M+K]+ 136.01592 123.7
[M+H-H2O]+ 80.050025 111.3
[M+HCOO]- 142.05097 143.4
[M+CH3COO]- 156.06662 170.2
[M+Na-2H]- 118.02743 124.5
[M]+ 97.052216 117.2
[M]- 97.053314 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