CID 3078215

Brn 5997903

Structural Information

Molecular Formula
C18H15F3N2OS
SMILES
C1CCC2=C(CC1)SC3=C2C(=O)NC(=N3)C4=CC(=CC=C4)C(F)(F)F
InChI
InChI=1S/C18H15F3N2OS/c19-18(20,21)11-6-4-5-10(9-11)15-22-16(24)14-12-7-2-1-3-8-13(12)25-17(14)23-15/h4-6,9H,1-3,7-8H2,(H,22,23,24)
InChIKey
ZQLGCEHDBZPDRV-UHFFFAOYSA-N
Compound name
5-[3-(trifluoromethyl)phenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.08572 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.09300 178.4
[M+Na]+ 387.07494 188.1
[M-H]- 363.07844 181.3
[M+NH4]+ 382.11954 191.8
[M+K]+ 403.04888 184.5
[M+H-H2O]+ 347.08298 169.7
[M+HCOO]- 409.08392 187.3
[M+CH3COO]- 423.09957 187.6
[M+Na-2H]- 385.06039 179.6
[M]+ 364.08517 173.7
[M]- 364.08627 173.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.