CID 452833

6(3me-2-penten-4-yn)tibo-2-one

Structural Information

Molecular Formula
C17H19N3O
SMILES
CC1CN2C3=C(CN1CC=C(C)C#C)C=CC=C3NC2=O
InChI
InChI=1S/C17H19N3O/c1-4-12(2)8-9-19-11-14-6-5-7-15-16(14)20(10-13(19)3)17(21)18-15/h1,5-8,13H,9-11H2,2-3H3,(H,18,21)
InChIKey
PKYXXBMHZKYHSP-UHFFFAOYSA-N
Compound name
11-methyl-10-(3-methylpent-2-en-4-ynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.1528 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.16008 167.2
[M+Na]+ 304.14202 177.8
[M-H]- 280.14552 166.3
[M+NH4]+ 299.18662 180.2
[M+K]+ 320.11596 171.9
[M+H-H2O]+ 264.15006 153.3
[M+HCOO]- 326.15100 176.9
[M+CH3COO]- 340.16665 175.4
[M+Na-2H]- 302.12747 167.9
[M]+ 281.15225 160.3
[M]- 281.15335 160.3
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.