CID 3071209

Brn 6448558

Structural Information

Molecular Formula
C21H19Br2N5O
SMILES
CCOC1=C(C=C(C=C1Br)Br)C2=NN=C3N2N=C(C4=CC=CC=C43)N5CCCC5
InChI
InChI=1S/C21H19Br2N5O/c1-2-29-18-16(11-13(22)12-17(18)23)20-25-24-19-14-7-3-4-8-15(14)21(26-28(19)20)27-9-5-6-10-27/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3
InChIKey
QQDMAYFIAIIPLW-UHFFFAOYSA-N
Compound name
3-(3,5-dibromo-2-ethoxyphenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.99567 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.00295 189.1
[M+Na]+ 537.98489 200.3
[M-H]- 513.98839 197.9
[M+NH4]+ 533.02949 200.7
[M+K]+ 553.95883 186.2
[M+H-H2O]+ 497.99293 195.9
[M+HCOO]- 559.99387 199.9
[M+CH3COO]- 574.00952 199.8
[M+Na-2H]- 535.97034 191.1
[M]+ 514.99512 224.7
[M]- 514.99622 224.7
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.