CID 54595046

3-(isocyanatomethyl)oxolane

Structural Information

Molecular Formula
C6H9NO2
SMILES
C1COCC1CN=C=O
InChI
InChI=1S/C6H9NO2/c8-5-7-3-6-1-2-9-4-6/h6H,1-4H2
InChIKey
RGWWNWXLGWYJLV-UHFFFAOYSA-N
Compound name
3-(isocyanatomethyl)oxolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

127.06333 Da
Monoisotopic Mass

1.2
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.