CID 504496

2,2-dimethylbut-3-enyl-ethynyl-methyl-[?]one

Structural Information

Molecular Formula
C19H23N3O
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC(C)(C)C=C)C#C)NC2=O
InChI
InChI=1S/C19H23N3O/c1-6-14-8-9-16-17-15(14)11-21(12-19(4,5)7-2)13(3)10-22(17)18(23)20-16/h1,7-9,13H,2,10-12H2,3-5H3,(H,20,23)/t13-/m0/s1
InChIKey
OHUZXOBZOIUQGM-ZDUSSCGKSA-N
Compound name
(11S)-10-(2,2-dimethylbut-3-enyl)-7-ethynyl-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.1841 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.19138 179.1
[M+Na]+ 332.17332 189.8
[M-H]- 308.17682 178.4
[M+NH4]+ 327.21792 191.3
[M+K]+ 348.14726 184.1
[M+H-H2O]+ 292.18136 165.5
[M+HCOO]- 354.18230 187.5
[M+CH3COO]- 368.19795 186.7
[M+Na-2H]- 330.15877 179.6
[M]+ 309.18355 173.1
[M]- 309.18465 173.1
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

No patent data available for this compound.