CID 129986873

1192373-48-0

Structural Information

Molecular Formula

C₁₂H₂₁NO₂

SMILES

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

InChI

InChI=1S/C12H21NO2/c1-5-6-7-8-9-10-13-11(14)15-12(2,3)4/h1H,6-10H2,2-4H3,(H,13,14)

InChIKey

DDSWEPQENPIPFI-UHFFFAOYSA-N

Compound name

tert-butyl N-hept-6-ynylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 211.15723 Da
Monoisotopic Mass: 2.8
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]+	212.16451	152.5
[M+Na]+	234.14645	159.5
[M-H]-	210.14995	151.7
[M+NH4]+	229.19105	169.3
[M+K]+	250.12039	158.1
[M+H-H2O]+	194.15449	141.4
[M+HCOO]-	256.15543	168.2
[M+CH3COO]-	270.17108	197.8
[M+Na-2H]-	232.13190	155.4
[M]+	211.15668	149.8
[M]-	211.15778	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe