CID 453603

136723-02-9

Structural Information

Molecular Formula
C15H21N3O
SMILES
CCCN1CC2=C3C(=CC=C2)N(C(=O)N3CC1C)C
InChI
InChI=1S/C15H21N3O/c1-4-8-17-10-12-6-5-7-13-14(12)18(9-11(17)2)15(19)16(13)3/h5-7,11H,4,8-10H2,1-3H3
InChIKey
QDJGCXRXODAGOI-UHFFFAOYSA-N
Compound name
3,11-dimethyl-10-propyl-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

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.17574 160.7
[M+Na]+ 282.15768 171.2
[M-H]- 258.16118 164.0
[M+NH4]+ 277.20228 178.0
[M+K]+ 298.13162 169.8
[M+H-H2O]+ 242.16572 152.8
[M+HCOO]- 304.16666 178.4
[M+CH3COO]- 318.18231 172.6
[M+Na-2H]- 280.14313 164.4
[M]+ 259.16791 162.5
[M]- 259.16901 162.5
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.