CID 18467517

51998-05-1

Structural Information

Molecular Formula
C6H9NO2
SMILES
C1CC(OC1)CN=C=O
InChI
InChI=1S/C6H9NO2/c8-5-7-4-6-2-1-3-9-6/h6H,1-4H2
InChIKey
PCPJIDFJVZWDOX-UHFFFAOYSA-N
Compound name
2-(isocyanatomethyl)oxolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

127.06333 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 123.6
[M+Na]+ 150.05255 130.3
[M-H]- 126.05605 128.8
[M+NH4]+ 145.09715 146.3
[M+K]+ 166.02649 131.3
[M+H-H2O]+ 110.06059 118.2
[M+HCOO]- 172.06153 149.3
[M+CH3COO]- 186.07718 172.1
[M+Na-2H]- 148.03800 131.0
[M]+ 127.06278 123.3
[M]- 127.06388 123.3
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