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]+ 376.17681 190.2
[M+Na]+ 398.15875 206.3
[M+NH4]+ 393.20335 197.3
[M+K]+ 414.13269 202.0
[M-H]- 374.16225 194.5
[M+Na-2H]- 396.14420 197.6
[M]+ 375.16898 193.8
[M]- 375.17008 193.8
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.