CID 3071187

Brn 6439548

Structural Information

Molecular Formula
C20H21N5O2
SMILES
CC(CN(C)C1=NN2C(=NN=C2C3=CC=CC=C31)C4=CC=C(C=C4)OC)O
InChI
InChI=1S/C20H21N5O2/c1-13(26)12-24(2)20-17-7-5-4-6-16(17)19-22-21-18(25(19)23-20)14-8-10-15(27-3)11-9-14/h4-11,13,26H,12H2,1-3H3
InChIKey
VADKWPFFHZWTCM-UHFFFAOYSA-N
Compound name
1-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-methylamino]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

363.16953 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.176806 187.3
[M+Na]+ 386.158748 196.4
[M-H]- 362.162254 191.6
[M+NH4]+ 381.203353 197.8
[M+K]+ 402.132688 191.1
[M+H-H2O]+ 346.166790 176.2
[M+HCOO]- 408.167731 205.1
[M+CH3COO]- 422.183381 196.9
[M+Na-2H]- 384.144196 191.9
[M]+ 363.16898142 192.5
[M]- 363.17007858 192.5
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

patents stripe