CID 86921

Butyl isocyanatoacetate

Structural Information

Molecular Formula

C₇H₁₁NO₃

SMILES

CCCCOC(=O)CN=C=O

InChI

InChI=1S/C7H11NO3/c1-2-3-4-11-7(10)5-8-6-9/h2-5H2,1H3

InChIKey

RMZSOGJUEUFCBK-UHFFFAOYSA-N

Compound name

butyl 2-isocyanatoacetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 230
Patents: 157.0739 Da
Monoisotopic Mass: 2.3
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]+	158.081176	131.7
[M+Na]+	180.063118	138.8
[M-H]-	156.066624	133.4
[M+NH4]+	175.107723	153.1
[M+K]+	196.037058	139.3
[M+H-H2O]+	140.071160	126.3
[M+HCOO]-	202.072101	158.1
[M+CH3COO]-	216.087751	180.4
[M+Na-2H]-	178.048566	137.9
[M]+	157.07335142	136.0
[M]-	157.07444858	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe