CID 127665

R 79882

Structural Information

Molecular Formula
C16H21N3O
SMILES
CC1CN2C3=C(CN1CC=C(C)C)C=CC=C3NC2=O
InChI
InChI=1S/C16H21N3O/c1-11(2)7-8-18-10-13-5-4-6-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)
InChIKey
LOFKLFWOTPCHJG-UHFFFAOYSA-N
Compound name
11-methyl-10-(3-methylbut-2-enyl)-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

22
References

10
Patents

271.16846 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.17574 164.8
[M+Na]+ 294.15768 173.7
[M-H]- 270.16118 166.5
[M+NH4]+ 289.20228 180.6
[M+K]+ 310.13162 171.3
[M+H-H2O]+ 254.16572 157.0
[M+HCOO]- 316.16666 180.0
[M+CH3COO]- 330.18231 175.3
[M+Na-2H]- 292.14313 167.2
[M]+ 271.16791 163.6
[M]- 271.16901 163.6
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