CID 460873

257891-57-9

Structural Information

Molecular Formula
C17H20F3N3O
SMILES
CC1CN2C3=C(CN1CC=C(C)C)C=C(C=C3NC2=O)C(F)(F)F
InChI
InChI=1S/C17H20F3N3O/c1-10(2)4-5-22-9-12-6-13(17(18,19)20)7-14-15(12)23(8-11(22)3)16(24)21-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,21,24)
InChIKey
FUPAUDMVZGXFKG-UHFFFAOYSA-N
Compound name
11-methyl-10-(3-methylbut-2-enyl)-6-(trifluoromethyl)-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

2
References

0
Patents

339.15585 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.16313 174.4
[M+Na]+ 362.14507 184.3
[M-H]- 338.14857 172.8
[M+NH4]+ 357.18967 187.9
[M+K]+ 378.11901 181.3
[M+H-H2O]+ 322.15311 164.9
[M+HCOO]- 384.15405 184.9
[M+CH3COO]- 398.16970 211.8
[M+Na-2H]- 360.13052 175.3
[M]+ 339.15530 170.4
[M]- 339.15640 170.4
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.