CID 19830412

3-isocyanatobut-1-ene

Structural Information

Molecular Formula
C5H7NO
SMILES
CC(C=C)N=C=O
InChI
InChI=1S/C5H7NO/c1-3-5(2)6-4-7/h3,5H,1H2,2H3
InChIKey
BOEBLZSBALIVQU-UHFFFAOYSA-N
Compound name
3-isocyanatobut-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

97.052765 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.060041 116.4
[M+Na]+ 120.04198 124.3
[M-H]- 96.045489 118.5
[M+NH4]+ 115.08659 140.2
[M+K]+ 136.01592 124.5
[M+H-H2O]+ 80.050025 111.9
[M+HCOO]- 142.05097 142.9
[M+CH3COO]- 156.06662 170.9
[M+Na-2H]- 118.02743 123.7
[M]+ 97.052216 117.1
[M]- 97.053314 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

literature stripe

Patent stripe

patents stripe