CID 452830

126262-72-4

Structural Information

Molecular Formula
C15H21N3O
SMILES
CC1CN2C3=C(CN1CC(C)C)C=CC=C3NC2=O
InChI
InChI=1S/C15H21N3O/c1-10(2)7-17-9-12-5-4-6-13-14(12)18(8-11(17)3)15(19)16-13/h4-6,10-11H,7-9H2,1-3H3,(H,16,19)
InChIKey
BBQFLZBMPBVODN-UHFFFAOYSA-N
Compound name
11-methyl-10-(2-methylpropyl)-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

1
Patents

259.16846 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.17574 160.9
[M+Na]+ 282.15768 169.9
[M-H]- 258.16118 162.7
[M+NH4]+ 277.20228 177.2
[M+K]+ 298.13162 168.2
[M+H-H2O]+ 242.16572 153.3
[M+HCOO]- 304.16666 176.3
[M+CH3COO]- 318.18231 171.8
[M+Na-2H]- 280.14313 163.9
[M]+ 259.16791 160.1
[M]- 259.16901 160.1
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

patents stripe