CID 3071204

87540-09-8

Structural Information

Molecular Formula
C21H21N5O2
SMILES
COC1=C(C=C(C=C1)C2=NN=C3N2N=C(C4=CC=CC=C43)N5CCCC5)OC
InChI
InChI=1S/C21H21N5O2/c1-27-17-10-9-14(13-18(17)28-2)19-22-23-20-15-7-3-4-8-16(15)21(24-26(19)20)25-11-5-6-12-25/h3-4,7-10,13H,5-6,11-12H2,1-2H3
InChIKey
SIXBCUFVVKFRMQ-UHFFFAOYSA-N
Compound name
3-(3,4-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

375.16953 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.176806 190.4
[M+Na]+ 398.158748 200.5
[M-H]- 374.162254 196.6
[M+NH4]+ 393.203353 200.9
[M+K]+ 414.132688 193.9
[M+H-H2O]+ 358.166790 178.4
[M+HCOO]- 420.167731 206.6
[M+CH3COO]- 434.183381 199.9
[M+Na-2H]- 396.144196 191.2
[M]+ 375.16898142 193.9
[M]- 375.17007858 193.9
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.