CID 452831

126233-87-2

Structural Information

Molecular Formula
C15H21N3O
SMILES
CCCCN1CC2=C3C(=CC=C2)NC(=O)N3CC1C
InChI
InChI=1S/C15H21N3O/c1-3-4-8-17-10-12-6-5-7-13-14(12)18(9-11(17)2)15(19)16-13/h5-7,11H,3-4,8-10H2,1-2H3,(H,16,19)
InChIKey
YMZVHRRSDRGQNS-UHFFFAOYSA-N
Compound name
10-butyl-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

0
Patents

259.16846 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.17574 161.4
[M+Na]+ 282.15768 170.6
[M-H]- 258.16118 163.0
[M+NH4]+ 277.20228 177.7
[M+K]+ 298.13162 168.4
[M+H-H2O]+ 242.16572 153.5
[M+HCOO]- 304.16666 177.7
[M+CH3COO]- 318.18231 172.3
[M+Na-2H]- 280.14313 165.3
[M]+ 259.16791 161.1
[M]- 259.16901 161.1
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.