CID 452820

126233-95-2

Structural Information

Molecular Formula
C15H19N3O
SMILES
CC1CN2C3=C(CN1CCC=C)C=CC=C3NC2=O
InChI
InChI=1S/C15H19N3O/c1-3-4-8-17-10-12-6-5-7-13-14(12)18(9-11(17)2)15(19)16-13/h3,5-7,11H,1,4,8-10H2,2H3,(H,16,19)
InChIKey
SREQSGSHJKJLFD-UHFFFAOYSA-N
Compound name
10-but-3-enyl-11-methyl-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

4
Patents

257.1528 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.16008 160.6
[M+Na]+ 280.14202 170.1
[M-H]- 256.14552 162.2
[M+NH4]+ 275.18662 176.9
[M+K]+ 296.11596 167.3
[M+H-H2O]+ 240.15006 152.8
[M+HCOO]- 302.15100 177.1
[M+CH3COO]- 316.16665 171.5
[M+Na-2H]- 278.12747 164.5
[M]+ 257.15225 159.7
[M]- 257.15335 159.7
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.