CID 59401037

Tert-butyl hept-6-ynoate

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

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

InChI

InChI=1S/C11H18O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h1H,6-9H2,2-4H3

InChIKey

PIJKJMIRAIEIJL-UHFFFAOYSA-N

Compound name

tert-butyl hept-6-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 182.13068 Da
Monoisotopic Mass: 2.5
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]+	183.137956	142.9
[M+Na]+	205.119898	151.3
[M-H]-	181.123404	142.6
[M+NH4]+	200.164503	161.2
[M+K]+	221.093838	149.9
[M+H-H2O]+	165.127940	132.6
[M+HCOO]-	227.128881	158.2
[M+CH3COO]-	241.144531	191.4
[M+Na-2H]-	203.105346	146.4
[M]+	182.13013142	140.9
[M]-	182.13122858	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe