CID 3071208

Brn 6451646

Structural Information

Molecular Formula
C25H29N5O3
SMILES
CCOC1=CC(=C(C=C1C2=NN=C3N2N=C(C4=CC=CC=C43)N5CCCC5)OCC)OCC
InChI
InChI=1S/C25H29N5O3/c1-4-31-20-16-22(33-6-3)21(32-5-2)15-19(20)24-27-26-23-17-11-7-8-12-18(17)25(28-30(23)24)29-13-9-10-14-29/h7-8,11-12,15-16H,4-6,9-10,13-14H2,1-3H3
InChIKey
MOSZEQVQHKRMAC-UHFFFAOYSA-N
Compound name
6-pyrrolidin-1-yl-3-(2,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.22705 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.234326 211.0
[M+Na]+ 470.216268 219.6
[M-H]- 446.219774 216.8
[M+NH4]+ 465.260873 218.6
[M+K]+ 486.190208 213.1
[M+H-H2O]+ 430.224310 198.4
[M+HCOO]- 492.225251 225.7
[M+CH3COO]- 506.240901 218.8
[M+Na-2H]- 468.201716 209.2
[M]+ 447.22650142 217.3
[M]- 447.22759858 217.3
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.