CID 777464

2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.0,3,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid

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 155.3
[M+Na]+ 294.04607 167.0
[M-H]- 270.04957 153.2
[M+NH4]+ 289.09067 173.0
[M+K]+ 310.02001 162.6
[M+H-H2O]+ 254.05411 146.5
[M+HCOO]- 316.05505 169.8
[M+CH3COO]- 330.07070 193.8
[M+Na-2H]- 292.03152 158.4
[M]+ 271.05630 153.8
[M]- 271.05740 153.8
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.