CID 44721307

Tert-butyl 3-isocyanatopropanoate

Structural Information

Molecular Formula

C₈H₁₃NO₃

SMILES

CC(C)(C)OC(=O)CCN=C=O

InChI

InChI=1S/C8H13NO3/c1-8(2,3)12-7(11)4-5-9-6-10/h4-5H2,1-3H3

InChIKey

IFNFFMRMBNUHNE-UHFFFAOYSA-N

Compound name

tert-butyl 3-isocyanatopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 171.08954 Da
Monoisotopic Mass: 1.8
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]+	172.09682	137.9
[M+Na]+	194.07876	146.4
[M+NH4]+	189.12336	143.9
[M+K]+	210.05270	142.5
[M-H]-	170.08226	136.0
[M+Na-2H]-	192.06421	140.6
[M]+	171.08899	138.2
[M]-	171.09009	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe