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

3
Patents

127.06333 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 120.1
[M+Na]+ 150.052548 126.4
[M-H]- 126.056054 125.9
[M+NH4]+ 145.097153 136.7
[M+K]+ 166.026488 130.9
[M+H-H2O]+ 110.060590 110.9
[M+HCOO]- 172.061531 144.6
[M+CH3COO]- 186.077181 177.1
[M+Na-2H]- 148.037996 130.0
[M]+ 127.06278142 130.4
[M]- 127.06387858 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