CID 20525055

Tert-butyl 4-isocyanatobutanoate

Structural Information

Molecular Formula

C₉H₁₅NO₃

SMILES

CC(C)(C)OC(=O)CCCN=C=O

InChI

InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)5-4-6-10-7-11/h4-6H2,1-3H3

InChIKey

SKOSBBQOIJQBGE-UHFFFAOYSA-N

Compound name

tert-butyl 4-isocyanatobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 185.1052 Da
Monoisotopic Mass: 2.2
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]+	186.11248	142.2
[M+Na]+	208.09442	150.6
[M+NH4]+	203.13902	148.1
[M+K]+	224.06836	146.4
[M-H]-	184.09792	140.3
[M+Na-2H]-	206.07987	144.6
[M]+	185.10465	142.5
[M]-	185.10575	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe