CID 777464

505054-58-0

Structural Information

Molecular Formula
C11H8F3N3O2
SMILES
C1CC2=C(N3C(=CC(=N3)C(=O)O)N=C2C1)C(F)(F)F
InChI
InChI=1S/C11H8F3N3O2/c12-11(13,14)9-5-2-1-3-6(5)15-8-4-7(10(18)19)16-17(8)9/h4H,1-3H2,(H,18,19)
InChIKey
RVVIKJAZPQYDOS-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

271.05685 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06413 156.2
[M+Na]+ 294.04607 164.1
[M+NH4]+ 289.09067 160.5
[M+K]+ 310.02001 164.1
[M-H]- 270.04957 150.6
[M+Na-2H]- 292.03152 157.0
[M]+ 271.05630 155.2
[M]- 271.05740 155.2
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.