CID 3071247

87540-82-7

Structural Information

Molecular Formula
C18H13ClN4O2
SMILES
CCOC(=O)C1=NN=C2N1N=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C18H13ClN4O2/c1-2-25-18(24)17-21-20-16-13-9-8-12(19)10-14(13)15(22-23(16)17)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKey
RPTYOHBNZMHGIH-UHFFFAOYSA-N
Compound name
ethyl 8-chloro-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

352.0727 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.07998 180.9
[M+Na]+ 375.06192 193.3
[M-H]- 351.06542 185.0
[M+NH4]+ 370.10652 193.1
[M+K]+ 391.03586 186.0
[M+H-H2O]+ 335.06996 170.1
[M+HCOO]- 397.07090 194.7
[M+CH3COO]- 411.08655 191.6
[M+Na-2H]- 373.04737 186.0
[M]+ 352.07215 187.8
[M]- 352.07325 187.8
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

patents stripe