CID 3071224

87540-48-5

Structural Information

Molecular Formula
C23H26N4O3
SMILES
CCCCCOC1=C(C=C(C=C1)C2=NN=C3N2N=C(C4=CC=CC=C43)OCC)OC
InChI
InChI=1S/C23H26N4O3/c1-4-6-9-14-30-19-13-12-16(15-20(19)28-3)21-24-25-22-17-10-7-8-11-18(17)23(29-5-2)26-27(21)22/h7-8,10-13,15H,4-6,9,14H2,1-3H3
InChIKey
AYKIRUKAYFZULB-UHFFFAOYSA-N
Compound name
6-ethoxy-3-(3-methoxy-4-pentoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.2005 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.20778 202.3
[M+Na]+ 429.18972 212.1
[M-H]- 405.19322 205.9
[M+NH4]+ 424.23432 211.5
[M+K]+ 445.16366 205.7
[M+H-H2O]+ 389.19776 190.1
[M+HCOO]- 451.19870 219.8
[M+CH3COO]- 465.21435 211.2
[M+Na-2H]- 427.17517 205.4
[M]+ 406.19995 211.6
[M]- 406.20105 211.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.