CID 3284

Ethinamate

Structural Information

Molecular Formula
C9H13NO2
SMILES
C#CC1(CCCCC1)OC(=O)N
InChI
InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)
InChIKey
GXRZIMHKGDIBEW-UHFFFAOYSA-N
Compound name
(1-ethynylcyclohexyl) carbamate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

32
References

2989
Patents

167.09464 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.101916 138.8
[M+Na]+ 190.083858 146.7
[M-H]- 166.087364 140.3
[M+NH4]+ 185.128463 158.1
[M+K]+ 206.057798 143.2
[M+H-H2O]+ 150.091900 128.1
[M+HCOO]- 212.092841 153.8
[M+CH3COO]- 226.108491 186.3
[M+Na-2H]- 188.069306 142.4
[M]+ 167.09409142 129.1
[M]- 167.09518858 129.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe