CID 486228

4-(4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phthalic acid

Structural Information

Molecular Formula
C23H14N4O4
SMILES
C1=CC=C(C=C1)C2=NC3=CC=CC=C3N4C2=NN=C4C5=CC(=C(C=C5)C(=O)O)C(=O)O
InChI
InChI=1S/C23H14N4O4/c28-22(29)15-11-10-14(12-16(15)23(30)31)20-25-26-21-19(13-6-2-1-3-7-13)24-17-8-4-5-9-18(17)27(20)21/h1-12H,(H,28,29)(H,30,31)
InChIKey
ZZBNUUATPCTIKO-UHFFFAOYSA-N
Compound name
4-(4-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.1015 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.10878 195.9
[M+Na]+ 433.09072 205.4
[M-H]- 409.09422 201.2
[M+NH4]+ 428.13532 202.3
[M+K]+ 449.06466 198.1
[M+H-H2O]+ 393.09876 184.4
[M+HCOO]- 455.09970 210.1
[M+CH3COO]- 469.11535 204.2
[M+Na-2H]- 431.07617 199.1
[M]+ 410.10095 198.1
[M]- 410.10205 198.1
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.