CID 72213768

4-isocyanato-4-methyloxane

Structural Information

Molecular Formula
C7H11NO2
SMILES
CC1(CCOCC1)N=C=O
InChI
InChI=1S/C7H11NO2/c1-7(8-6-9)2-4-10-5-3-7/h2-5H2,1H3
InChIKey
KBQANCJFIWTXKP-UHFFFAOYSA-N
Compound name
4-isocyanato-4-methyloxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

141.07898 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.086256 126.7
[M+Na]+ 164.068198 133.0
[M-H]- 140.071704 132.0
[M+NH4]+ 159.112803 149.1
[M+K]+ 180.042138 134.2
[M+H-H2O]+ 124.076240 121.6
[M+HCOO]- 186.077181 150.1
[M+CH3COO]- 200.092831 174.9
[M+Na-2H]- 162.053646 136.0
[M]+ 141.07843142 125.1
[M]- 141.07952858 125.1
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