CID 6412676

624726-58-5

Structural Information

Molecular Formula
C17H13F3N3O
SMILES
C1=CC=C2C=[N+](N=CC2=C1)CC(=O)NC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C17H12F3N3O/c18-17(19,20)14-5-7-15(8-6-14)22-16(24)11-23-10-13-4-2-1-3-12(13)9-21-23/h1-10H,11H2/p+1
InChIKey
YSJRETHEPVDADB-UHFFFAOYSA-O
Compound name
2-phthalazin-2-ium-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.10107 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10835 175.5
[M+Na]+ 355.09029 183.5
[M-H]- 331.09379 176.7
[M+NH4]+ 350.13489 186.6
[M+K]+ 371.06423 171.6
[M+H-H2O]+ 315.09833 165.8
[M+HCOO]- 377.09927 191.1
[M+CH3COO]- 391.11492 203.5
[M+Na-2H]- 353.07574 184.5
[M]+ 332.10052 170.4
[M]- 332.10162 170.4
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.