CID 452821

131514-90-4

Structural Information

Molecular Formula
C14H19N3O
SMILES
CCCN1CC2=C3C(=CC=C2)NC(=O)N3CC1C
InChI
InChI=1S/C14H19N3O/c1-3-7-16-9-11-5-4-6-12-13(11)17(8-10(16)2)14(18)15-12/h4-6,10H,3,7-9H2,1-2H3,(H,15,18)
InChIKey
RMWFDGMVDKRISB-UHFFFAOYSA-N
Compound name
11-methyl-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

8
References

5
Patents

245.15282 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.16010 157.0
[M+Na]+ 268.14204 166.6
[M-H]- 244.14554 158.7
[M+NH4]+ 263.18664 173.8
[M+K]+ 284.11598 164.6
[M+H-H2O]+ 228.15008 149.2
[M+HCOO]- 290.15102 173.6
[M+CH3COO]- 304.16667 168.2
[M+Na-2H]- 266.12749 161.4
[M]+ 245.15227 156.4
[M]- 245.15337 156.4
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