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: 35
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]+	172.096816	136.1
[M+Na]+	194.078758	143.4
[M-H]-	170.082264	138.0
[M+NH4]+	189.123363	157.2
[M+K]+	210.052698	144.0
[M+H-H2O]+	154.086800	131.4
[M+HCOO]-	216.087741	160.7
[M+CH3COO]-	230.103391	183.0
[M+Na-2H]-	192.064206	142.6
[M]+	171.08899142	140.2
[M]-	171.09008858	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe