CID 465256

Tibo, 4-ipr deriv.

Structural Information

Molecular Formula
C13H17N3O
SMILES
CC(C)C1CNCC2=C3N1C(=O)NC3=CC=C2
InChI
InChI=1S/C13H17N3O/c1-8(2)11-7-14-6-9-4-3-5-10-12(9)16(11)13(17)15-10/h3-5,8,11,14H,6-7H2,1-2H3,(H,15,17)
InChIKey
HNFAUAOCKVOEJQ-UHFFFAOYSA-N
Compound name
12-propan-2-yl-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

3
Patents

231.13716 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.14444 152.6
[M+Na]+ 254.12638 161.2
[M-H]- 230.12988 153.1
[M+NH4]+ 249.17098 169.0
[M+K]+ 270.10032 159.2
[M+H-H2O]+ 214.13442 145.3
[M+HCOO]- 276.13536 167.3
[M+CH3COO]- 290.15101 163.3
[M+Na-2H]- 252.11183 156.9
[M]+ 231.13661 149.2
[M]- 231.13771 149.2
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