CID 9661

Hexapropymate

Structural Information

Molecular Formula

C₁₀H₁₅NO₂

SMILES

C#CCC1(CCCCC1)OC(=O)N

InChI

InChI=1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)

InChIKey

MIRHIEAGDGUXKL-UHFFFAOYSA-N

Compound name

(1-prop-2-ynylcyclohexyl) carbamate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 5
References: 298
Patents: 181.11028 Da
Monoisotopic Mass: 1.7
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]+	182.117556	142.7
[M+Na]+	204.099498	150.1
[M-H]-	180.103004	144.0
[M+NH4]+	199.144103	161.5
[M+K]+	220.073438	146.5
[M+H-H2O]+	164.107540	131.8
[M+HCOO]-	226.108481	157.4
[M+CH3COO]-	240.124131	189.0
[M+Na-2H]-	202.084946	145.8
[M]+	181.10973142	133.3
[M]-	181.11082858	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe