CID 465285

Tibo, 4-pr deriv.

Structural Information

Molecular Formula
C13H17N3O
SMILES
CCCC1CNCC2=C3N1C(=O)NC3=CC=C2
InChI
InChI=1S/C13H17N3O/c1-2-4-10-8-14-7-9-5-3-6-11-12(9)16(10)13(17)15-11/h3,5-6,10,14H,2,4,7-8H2,1H3,(H,15,17)
InChIKey
LTMZADWDPBDVEA-UHFFFAOYSA-N
Compound name
12-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

2
Patents

231.13716 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.14444 152.9
[M+Na]+ 254.12638 161.8
[M-H]- 230.12988 153.2
[M+NH4]+ 249.17098 169.3
[M+K]+ 270.10032 159.2
[M+H-H2O]+ 214.13442 145.3
[M+HCOO]- 276.13536 168.5
[M+CH3COO]- 290.15101 163.7
[M+Na-2H]- 252.11183 158.2
[M]+ 231.13661 150.0
[M]- 231.13771 150.0
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