CID 72213776

3-(isocyanatomethyl)-3-methyloxetane

Structural Information

Molecular Formula
C6H9NO2
SMILES
CC1(COC1)CN=C=O
InChI
InChI=1S/C6H9NO2/c1-6(2-7-5-8)3-9-4-6/h2-4H2,1H3
InChIKey
KXRSSLDTHCSJMO-UHFFFAOYSA-N
Compound name
3-(isocyanatomethyl)-3-methyloxetane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

127.06333 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 120.1
[M+Na]+ 150.05255 126.4
[M-H]- 126.05605 125.9
[M+NH4]+ 145.09715 136.7
[M+K]+ 166.02649 130.9
[M+H-H2O]+ 110.06059 110.9
[M+HCOO]- 172.06153 144.6
[M+CH3COO]- 186.07718 177.1
[M+Na-2H]- 148.03800 130.0
[M]+ 127.06278 130.4
[M]- 127.06388 130.4
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