CID 3301397

Di-tert-butyl 2-isocyanosuccinate

Structural Information

Molecular Formula

C₁₃H₂₁NO₄

SMILES

CC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)[N+]#[C-]

InChI

InChI=1S/C13H21NO4/c1-12(2,3)17-10(15)8-9(14-7)11(16)18-13(4,5)6/h9H,8H2,1-6H3

InChIKey

JNMQDAODIJHZRX-UHFFFAOYSA-N

Compound name

ditert-butyl 2-isocyanobutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 255.14706 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]+	256.15434	171.9
[M+Na]+	278.13628	177.5
[M+NH4]+	273.18088	179.5
[M+K]+	294.11022	184.8
[M-H]-	254.13978	167.7
[M+Na-2H]-	276.12173	153.4
[M]+	255.14651	173.4
[M]-	255.14761	173.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe