CID 20543360

Isocyanatocyclobutane

Structural Information

Molecular Formula
C5H7NO
SMILES
C1CC(C1)N=C=O
InChI
InChI=1S/C5H7NO/c7-4-6-5-2-1-3-5/h5H,1-3H2
InChIKey
JDUJUPAGCBYIRR-UHFFFAOYSA-N
Compound name
isocyanatocyclobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

261
Patents

97.052765 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.060041 113.1
[M+Na]+ 120.04198 119.2
[M-H]- 96.045489 118.1
[M+NH4]+ 115.08659 130.2
[M+K]+ 136.01592 122.5
[M+H-H2O]+ 80.050025 103.0
[M+HCOO]- 142.05097 138.6
[M+CH3COO]- 156.06662 172.8
[M+Na-2H]- 118.02743 121.4
[M]+ 97.052216 120.9
[M]- 97.053314 120.9
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