CID 3000852

257891-73-9

Structural Information

Molecular Formula
C17H20F3N3S
SMILES
CC1CN2C3=C(CN1CC=C(C)C)C=C(C=C3NC2=S)C(F)(F)F
InChI
InChI=1S/C17H20F3N3S/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
IOGYPSYQXAJPDC-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)-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

355.133 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.14028 177.6
[M+Na]+ 378.12222 187.2
[M-H]- 354.12572 175.7
[M+NH4]+ 373.16682 191.0
[M+K]+ 394.09616 183.6
[M+H-H2O]+ 338.13026 168.7
[M+HCOO]- 400.13120 183.1
[M+CH3COO]- 414.14685 186.0
[M+Na-2H]- 376.10767 175.8
[M]+ 355.13245 174.6
[M]- 355.13355 174.6
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

No patent data available for this compound.