CID 20186635

Tert-butyl 2-isocyanatoacetate

Structural Information

Molecular Formula

C₇H₁₁NO₃

SMILES

CC(C)(C)OC(=O)CN=C=O

InChI

InChI=1S/C7H11NO3/c1-7(2,3)11-6(10)4-8-5-9/h4H2,1-3H3

InChIKey

JPGTZLMGEUIJGV-UHFFFAOYSA-N

Compound name

tert-butyl 2-isocyanatoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 157.0739 Da
Monoisotopic Mass: 2.1
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	131.4
[M+Na]+	180.063118	139.1
[M-H]-	156.066624	133.5
[M+NH4]+	175.107723	153.1
[M+K]+	196.037058	140.0
[M+H-H2O]+	140.071160	126.9
[M+HCOO]-	202.072101	156.3
[M+CH3COO]-	216.087751	179.9
[M+Na-2H]-	178.048566	138.4
[M]+	157.07335142	135.1
[M]-	157.07444858	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe