CID 14046

Bucrilate

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

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

InChI

InChI=1S/C8H11NO2/c1-6(2)5-11-8(10)7(3)4-9/h6H,3,5H2,1-2H3

InChIKey

QRWOVIRDHQJFDB-UHFFFAOYSA-N

Compound name

2-methylpropyl 2-cyanoprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 316
References: 5375
Patents: 153.07898 Da
Monoisotopic Mass: 2.2
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]+	154.08626	133.1
[M+Na]+	176.06820	141.4
[M-H]-	152.07170	134.0
[M+NH4]+	171.11280	152.1
[M+K]+	192.04214	141.3
[M+H-H2O]+	136.07624	122.0
[M+HCOO]-	198.07718	151.1
[M+CH3COO]-	212.09283	191.0
[M+Na-2H]-	174.05365	135.7
[M]+	153.07843	129.6
[M]-	153.07953	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe