CID 2769581

2-(isocyanomethyl)oxolane

Structural Information

Molecular Formula
C6H9NO
SMILES
[C-]#[N+]CC1CCCO1
InChI
InChI=1S/C6H9NO/c1-7-5-6-3-2-4-8-6/h6H,2-5H2
InChIKey
VKBQDTXGQJQUND-UHFFFAOYSA-N
Compound name
2-(isocyanomethyl)oxolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

111.06841 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.075686 124.8
[M+Na]+ 134.057628 133.5
[M-H]- 110.061134 126.9
[M+NH4]+ 129.102233 144.7
[M+K]+ 150.031568 127.8
[M+H-H2O]+ 94.065670 117.8
[M+HCOO]- 156.066611 143.2
[M+CH3COO]- 170.082261 171.7
[M+Na-2H]- 132.043076 132.0
[M]+ 111.06786142 115.4
[M]- 111.06895858 115.4
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