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]+ 448.23433 211.0
[M+Na]+ 470.21627 219.6
[M-H]- 446.21977 216.8
[M+NH4]+ 465.26087 218.6
[M+K]+ 486.19021 213.1
[M+H-H2O]+ 430.22431 198.4
[M+HCOO]- 492.22525 225.7
[M+CH3COO]- 506.24090 218.8
[M+Na-2H]- 468.20172 209.2
[M]+ 447.22650 217.3
[M]- 447.22760 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.