CID 2826284

Ccg-48672

Structural Information

Molecular Formula
C18H13F3N2O4
SMILES
C1=CC=C2C(=C1)C=NN(C2=O)CCOC(=O)C3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C18H13F3N2O4/c19-18(20,21)27-14-7-5-12(6-8-14)17(25)26-10-9-23-16(24)15-4-2-1-3-13(15)11-22-23/h1-8,11H,9-10H2
InChIKey
VNYVHMIPYUGSDB-UHFFFAOYSA-N
Compound name
2-(1-oxophthalazin-2-yl)ethyl 4-(trifluoromethoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

378.08273 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.09001 184.8
[M+Na]+ 401.07195 194.1
[M-H]- 377.07545 186.0
[M+NH4]+ 396.11655 194.5
[M+K]+ 417.04589 189.0
[M+H-H2O]+ 361.07999 172.0
[M+HCOO]- 423.08093 199.9
[M+CH3COO]- 437.09658 215.2
[M+Na-2H]- 399.05740 189.6
[M]+ 378.08218 185.7
[M]- 378.08328 185.7
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.