CID 70693

Tert-butyl cyanoacetate

Structural Information

Molecular Formula

C₇H₁₁NO₂

SMILES

CC(C)(C)OC(=O)CC#N

InChI

InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3

InChIKey

BFNYNEMRWHFIMR-UHFFFAOYSA-N

Compound name

tert-butyl 2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 2361
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	130.4
[M+Na]+	164.068198	139.6
[M-H]-	140.071704	131.7
[M+NH4]+	159.112803	150.3
[M+K]+	180.042138	140.1
[M+H-H2O]+	124.076240	119.9
[M+HCOO]-	186.077181	148.9
[M+CH3COO]-	200.092831	187.2
[M+Na-2H]-	162.053646	136.2
[M]+	141.07843142	127.8
[M]-	141.07952858	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe