CID 465257

Chembl163883

Structural Information

Molecular Formula
C16H23N3O
SMILES
CCCN1CC(N2C3=C(C1)C=CC=C3NC2=O)C(C)C
InChI
InChI=1S/C16H23N3O/c1-4-8-18-9-12-6-5-7-13-15(12)19(16(20)17-13)14(10-18)11(2)3/h5-7,11,14H,4,8-10H2,1-3H3,(H,17,20)
InChIKey
DDHADWPWKRLLAW-UHFFFAOYSA-N
Compound name
12-propan-2-yl-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

4
References

0
Patents

273.1841 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.19138 165.4
[M+Na]+ 296.17332 173.9
[M-H]- 272.17682 167.0
[M+NH4]+ 291.21792 181.1
[M+K]+ 312.14726 172.1
[M+H-H2O]+ 256.18136 157.5
[M+HCOO]- 318.18230 180.4
[M+CH3COO]- 332.19795 175.8
[M+Na-2H]- 294.15877 167.8
[M]+ 273.18355 164.9
[M]- 273.18465 164.9
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.