CID 3071250

87540-87-2

Structural Information

Molecular Formula
C20H19N5O
SMILES
COC1=CC=C(C=C1)C2=NN3C(=NN=C3N4CCCC4)C5=CC=CC=C52
InChI
InChI=1S/C20H19N5O/c1-26-15-10-8-14(9-11-15)18-16-6-2-3-7-17(16)19-21-22-20(25(19)23-18)24-12-4-5-13-24/h2-3,6-11H,4-5,12-13H2,1H3
InChIKey
RKINLIGTILCMDR-UHFFFAOYSA-N
Compound name
6-(4-methoxyphenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

345.15897 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.166246 182.3
[M+Na]+ 368.148188 192.3
[M-H]- 344.151694 188.2
[M+NH4]+ 363.192793 193.8
[M+K]+ 384.122128 185.2
[M+H-H2O]+ 328.156230 170.2
[M+HCOO]- 390.157171 198.7
[M+CH3COO]- 404.172821 192.1
[M+Na-2H]- 366.133636 184.2
[M]+ 345.15842142 183.8
[M]- 345.15951858 183.8
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

patents stripe