CID 21709191

Ethyl 2-isocyanato-2-methylpropanoate

Structural Information

Molecular Formula
C7H11NO3
SMILES
CCOC(=O)C(C)(C)N=C=O
InChI
InChI=1S/C7H11NO3/c1-4-11-6(10)7(2,3)8-5-9/h4H2,1-3H3
InChIKey
LBEMMTLYTQZOMH-UHFFFAOYSA-N
Compound name
ethyl 2-isocyanato-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

157.0739 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.081176 131.2
[M+Na]+ 180.063118 138.8
[M-H]- 156.066624 133.2
[M+NH4]+ 175.107723 152.8
[M+K]+ 196.037058 139.7
[M+H-H2O]+ 140.071160 126.6
[M+HCOO]- 202.072101 156.1
[M+CH3COO]- 216.087751 180.6
[M+Na-2H]- 178.048566 138.2
[M]+ 157.07335142 135.0
[M]- 157.07444858 135.0
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