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: 11
Patents: 157.0739 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	158.08118	133.3
[M+Na]+	180.06312	142.1
[M+NH4]+	175.10772	139.5
[M+K]+	196.03706	138.4
[M-H]-	156.06662	131.5
[M+Na-2H]-	178.04857	136.3
[M]+	157.07335	133.7
[M]-	157.07445	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe