CID 11152132

353245-38-2

Structural Information

Molecular Formula
C13H8F3N4O2
SMILES
C1C[N+]2=C3N1C(=O)NC(=O)C3=NC4=C2C=CC(=C4)C(F)(F)F
InChI
InChI=1S/C13H7F3N4O2/c14-13(15,16)6-1-2-8-7(5-6)17-9-10(21)18-12(22)20-4-3-19(8)11(9)20/h1-2,5H,3-4H2/p+1
InChIKey
MBICRJLCHDHKFN-UHFFFAOYSA-O
Compound name
5-(trifluoromethyl)-8,11,13-triaza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8-pentaene-10,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

309.05994 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.06722 167.8
[M+Na]+ 332.04916 181.8
[M-H]- 308.05266 165.2
[M+NH4]+ 327.09376 181.8
[M+K]+ 348.02310 169.0
[M+H-H2O]+ 292.05720 159.6
[M+HCOO]- 354.05814 179.6
[M+CH3COO]- 368.07379 195.7
[M+Na-2H]- 330.03461 177.8
[M]+ 309.05939 166.6
[M]- 309.06049 166.6
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

patents stripe