CID 3071205

Brn 6447125

Structural Information

Molecular Formula
C25H29N5O2
SMILES
CCCCCOC1=C(C=C(C=C1)C2=NN=C3N2N=C(C4=CC=CC=C43)N5CCCC5)OC
InChI
InChI=1S/C25H29N5O2/c1-3-4-9-16-32-21-13-12-18(17-22(21)31-2)23-26-27-24-19-10-5-6-11-20(19)25(28-30(23)24)29-14-7-8-15-29/h5-6,10-13,17H,3-4,7-9,14-16H2,1-2H3
InChIKey
GITYMWPYBZHMPA-UHFFFAOYSA-N
Compound name
3-(3-methoxy-4-pentoxyphenyl)-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

431.23212 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.23940 207.4
[M+Na]+ 454.22134 215.5
[M-H]- 430.22484 212.8
[M+NH4]+ 449.26594 215.5
[M+K]+ 470.19528 208.1
[M+H-H2O]+ 414.22938 194.5
[M+HCOO]- 476.23032 222.1
[M+CH3COO]- 490.24597 215.0
[M+Na-2H]- 452.20679 206.1
[M]+ 431.23157 211.9
[M]- 431.23267 211.9
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.