CID 2769431

Methyl 2-isocyanato-3-methylbutanoate

Structural Information

Molecular Formula

C₇H₁₁NO₃

SMILES

CC(C)C(C(=O)OC)N=C=O

InChI

InChI=1S/C7H11NO3/c1-5(2)6(8-4-9)7(10)11-3/h5-6H,1-3H3

InChIKey

JCVZXXSBCISMLJ-UHFFFAOYSA-N

Compound name

methyl 2-isocyanato-3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 311
Patents: 157.0739 Da
Monoisotopic Mass: 2.5
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	132.2
[M+Na]+	180.063118	139.0
[M-H]-	156.066624	134.1
[M+NH4]+	175.107723	153.5
[M+K]+	196.037058	140.4
[M+H-H2O]+	140.071160	127.1
[M+HCOO]-	202.072101	156.7
[M+CH3COO]-	216.087751	182.1
[M+Na-2H]-	178.048566	135.9
[M]+	157.07335142	135.2
[M]-	157.07444858	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe