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

27
Patents

141.07898 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.08626 126.7
[M+Na]+ 164.06820 133.0
[M-H]- 140.07170 132.0
[M+NH4]+ 159.11280 149.1
[M+K]+ 180.04214 134.2
[M+H-H2O]+ 124.07624 121.6
[M+HCOO]- 186.07718 150.1
[M+CH3COO]- 200.09283 174.9
[M+Na-2H]- 162.05365 136.0
[M]+ 141.07843 125.1
[M]- 141.07953 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