CID 3071200

Brn 6438115

Structural Information

Molecular Formula
C19H16BrN5
SMILES
C1CCN(C1)C2=NN3C(=NN=C3C4=CC=CC=C4Br)C5=CC=CC=C52
InChI
InChI=1S/C19H16BrN5/c20-16-10-4-3-9-15(16)18-22-21-17-13-7-1-2-8-14(13)19(23-25(17)18)24-11-5-6-12-24/h1-4,7-10H,5-6,11-12H2
InChIKey
NVJDXRIKVCJSIE-UHFFFAOYSA-N
Compound name
3-(2-bromophenyl)-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

393.0589 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.06618 185.3
[M+Na]+ 416.04812 198.3
[M-H]- 392.05162 193.8
[M+NH4]+ 411.09272 199.3
[M+K]+ 432.02206 185.2
[M+H-H2O]+ 376.05616 181.9
[M+HCOO]- 438.05710 200.4
[M+CH3COO]- 452.07275 197.0
[M+Na-2H]- 414.03357 188.7
[M]+ 393.05835 203.7
[M]- 393.05945 203.7
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.