CID 39550

Brn 1486885

Structural Information

Molecular Formula
C18H28N2O2
SMILES
CCN(CC)CC#CCN1C(=O)C2CCC(C1=O)(C2(C)C)C
InChI
InChI=1S/C18H28N2O2/c1-6-19(7-2)12-8-9-13-20-15(21)14-10-11-18(5,16(20)22)17(14,3)4/h14H,6-7,10-13H2,1-5H3
InChIKey
VLUULYNEBTVMAG-UHFFFAOYSA-N
Compound name
3-[4-(diethylamino)but-2-ynyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.2151 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.222376 169.8
[M+Na]+ 327.204318 180.0
[M-H]- 303.207824 171.1
[M+NH4]+ 322.248923 189.7
[M+K]+ 343.178258 173.0
[M+H-H2O]+ 287.212360 159.0
[M+HCOO]- 349.213301 182.0
[M+CH3COO]- 363.228951 217.4
[M+Na-2H]- 325.189766 170.6
[M]+ 304.21455142 167.0
[M]- 304.21564858 167.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.