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

literature stripe

Patent stripe

patents stripe