CID 2759404

Tert-butyl isocyanoacetate

Structural Information

Molecular Formula

C₇H₁₁NO₂

SMILES

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

InChI

InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)5-8-4/h5H2,1-3H3

InChIKey

IQSYKHVFMYGJER-UHFFFAOYSA-N

Compound name

tert-butyl 2-isocyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 407
Patents: 141.07898 Da
Monoisotopic Mass: 1.0
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]+	142.086256	135.7
[M+Na]+	164.068198	144.8
[M-H]-	140.071704	135.8
[M+NH4]+	159.112803	154.8
[M+K]+	180.042138	140.2
[M+H-H2O]+	124.076240	130.0
[M+HCOO]-	186.077181	153.5
[M+CH3COO]-	200.092831	178.2
[M+Na-2H]-	162.053646	142.4
[M]+	141.07843142	129.8
[M]-	141.07952858	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe