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

6
Patents

111.06841 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.07569 124.8
[M+Na]+ 134.05763 133.5
[M-H]- 110.06113 126.9
[M+NH4]+ 129.10223 144.7
[M+K]+ 150.03157 127.8
[M+H-H2O]+ 94.065670 117.8
[M+HCOO]- 156.06661 143.2
[M+CH3COO]- 170.08226 171.7
[M+Na-2H]- 132.04308 132.0
[M]+ 111.06786 115.4
[M]- 111.06896 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