CID 15326949

197569-11-2

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₂

SMILES

CC(C)(C)OC(=O)N1CCC(=CC#N)CC1

InChI

InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14/h4H,5-6,8-9H2,1-3H3

InChIKey

BXCZVPSAYHBSQZ-UHFFFAOYSA-N

Compound name

tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 344
Patents: 222.13683 Da
Monoisotopic Mass: 1.2
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]+	223.14411	152.4
[M+Na]+	245.12605	159.4
[M-H]-	221.12955	153.7
[M+NH4]+	240.17065	167.8
[M+K]+	261.09999	157.3
[M+H-H2O]+	205.13409	139.7
[M+HCOO]-	267.13503	165.8
[M+CH3COO]-	281.15068	198.9
[M+Na-2H]-	243.11150	154.9
[M]+	222.13628	145.2
[M]-	222.13738	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe