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

2
Patents

127.06333 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 123.6
[M+Na]+ 150.052548 130.3
[M-H]- 126.056054 128.8
[M+NH4]+ 145.097153 146.3
[M+K]+ 166.026488 131.3
[M+H-H2O]+ 110.060590 118.2
[M+HCOO]- 172.061531 149.3
[M+CH3COO]- 186.077181 172.1
[M+Na-2H]- 148.037996 131.0
[M]+ 127.06278142 123.3
[M]- 127.06387858 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

patents stripe