CID 6410684

Brn 5460098

Structural Information

Molecular Formula
C14H9F3N6OS
SMILES
C1=CC=C(C(=C1)CCC2=NN3C(=O)C4=NNN=C4N=C3S2)C(F)(F)F
InChI
InChI=1S/C14H9F3N6OS/c15-14(16,17)8-4-2-1-3-7(8)5-6-9-21-23-12(24)10-11(20-22-19-10)18-13(23)25-9/h1-4H,5-6H2,(H,19,20,22)
InChIKey
PORVWJCATLTNHZ-UHFFFAOYSA-N
Compound name
11-[2-[2-(trifluoromethyl)phenyl]ethyl]-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.05106 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.05834 179.2
[M+Na]+ 389.04028 195.3
[M-H]- 365.04378 178.2
[M+NH4]+ 384.08488 190.2
[M+K]+ 405.01422 186.8
[M+H-H2O]+ 349.04832 169.1
[M+HCOO]- 411.04926 189.3
[M+CH3COO]- 425.06491 189.3
[M+Na-2H]- 387.02573 181.6
[M]+ 366.05051 183.3
[M]- 366.05161 183.3
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.