CID 452841

131515-09-8

Structural Information

Molecular Formula
C16H21N3O
SMILES
CCC(=C)CN1CC2=C3C(=CC=C2)NC(=O)N3CC1C
InChI
InChI=1S/C16H21N3O/c1-4-11(2)8-18-10-13-6-5-7-14-15(13)19(9-12(18)3)16(20)17-14/h5-7,12H,2,4,8-10H2,1,3H3,(H,17,20)
InChIKey
WXVTYYAJUQJWTR-UHFFFAOYSA-N
Compound name
11-methyl-10-(2-methylidenebutyl)-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

0
Patents

271.16846 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.17574 164.6
[M+Na]+ 294.15768 173.4
[M-H]- 270.16118 166.2
[M+NH4]+ 289.20228 180.2
[M+K]+ 310.13162 171.0
[M+H-H2O]+ 254.16572 156.8
[M+HCOO]- 316.16666 179.8
[M+CH3COO]- 330.18231 175.0
[M+Na-2H]- 292.14313 167.0
[M]+ 271.16791 163.4
[M]- 271.16901 163.4
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

No patent data available for this compound.