CID 2769374

Methyl 2-isocyanato-2-methylpropanoate

Structural Information

Molecular Formula
C6H9NO3
SMILES
CC(C)(C(=O)OC)N=C=O
InChI
InChI=1S/C6H9NO3/c1-6(2,7-4-8)5(9)10-3/h1-3H3
InChIKey
LHBQMHJYTCLFRO-UHFFFAOYSA-N
Compound name
methyl 2-isocyanato-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

126
Patents

143.05824 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.065516 126.5
[M+Na]+ 166.047458 134.5
[M-H]- 142.050964 128.7
[M+NH4]+ 161.092063 148.6
[M+K]+ 182.021398 135.6
[M+H-H2O]+ 126.055500 122.1
[M+HCOO]- 188.056441 151.7
[M+CH3COO]- 202.072091 177.5
[M+Na-2H]- 164.032906 134.0
[M]+ 143.05769142 129.9
[M]- 143.05878858 129.9
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