CID 72187665

Ethyl 3-isocyanatobutanoate

Structural Information

Molecular Formula

C₇H₁₁NO₃

SMILES

CCOC(=O)CC(C)N=C=O

InChI

InChI=1S/C7H11NO3/c1-3-11-7(10)4-6(2)8-5-9/h6H,3-4H2,1-2H3

InChIKey

YAQRPUZOGYLKNZ-UHFFFAOYSA-N

Compound name

ethyl 3-isocyanatobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 157.0739 Da
Monoisotopic Mass: 1.6
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	132.1
[M+Na]+	180.06312	139.0
[M-H]-	156.06662	133.9
[M+NH4]+	175.10772	153.5
[M+K]+	196.03706	140.0
[M+H-H2O]+	140.07116	126.8
[M+HCOO]-	202.07210	157.5
[M+CH3COO]-	216.08775	181.2
[M+Na-2H]-	178.04857	137.0
[M]+	157.07335	135.7
[M]-	157.07445	135.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe