CID 3071228

87540-53-2

Structural Information

Molecular Formula
C19H16Br2N4O2
SMILES
CCOC1=C(C=C(C=C1Br)Br)C2=NN=C3N2N=C(C4=CC=CC=C43)OCC
InChI
InChI=1S/C19H16Br2N4O2/c1-3-26-16-14(9-11(20)10-15(16)21)18-23-22-17-12-7-5-6-8-13(12)19(27-4-2)24-25(17)18/h5-10H,3-4H2,1-2H3
InChIKey
XFZVUUNSESJOLH-UHFFFAOYSA-N
Compound name
3-(3,5-dibromo-2-ethoxyphenyl)-6-ethoxy-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.964 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.97128 180.3
[M+Na]+ 512.95322 192.6
[M-H]- 488.95672 187.6
[M+NH4]+ 507.99782 192.6
[M+K]+ 528.92716 178.0
[M+H-H2O]+ 472.96126 186.8
[M+HCOO]- 534.96220 192.9
[M+CH3COO]- 548.97785 192.0
[M+Na-2H]- 510.93867 186.0
[M]+ 489.96345 219.6
[M]- 489.96455 219.6
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.