CID 3071210

87540-18-9

Structural Information

Molecular Formula
C21H20BrN5O2
SMILES
COC1=C(C(=CC(=C1)C2=NN=C3N2N=C(C4=CC=CC=C43)N5CCCC5)Br)OC
InChI
InChI=1S/C21H20BrN5O2/c1-28-17-12-13(11-16(22)18(17)29-2)19-23-24-20-14-7-3-4-8-15(14)21(25-27(19)20)26-9-5-6-10-26/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3
InChIKey
IHILVVZRHFLSFF-UHFFFAOYSA-N
Compound name
3-(3-bromo-4,5-dimethoxyphenyl)-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

453.08005 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.08733 200.1
[M+Na]+ 476.06927 213.1
[M-H]- 452.07277 209.0
[M+NH4]+ 471.11387 212.0
[M+K]+ 492.04321 200.9
[M+H-H2O]+ 436.07731 196.5
[M+HCOO]- 498.07825 214.5
[M+CH3COO]- 512.09390 211.1
[M+Na-2H]- 474.05472 201.3
[M]+ 453.07950 222.1
[M]- 453.08060 222.1
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.