CID 3071202

Brn 6443775

Structural Information

Molecular Formula
C21H20N6O
SMILES
CC(=O)NC1=CC=C(C=C1)C2=NN=C3N2N=C(C4=CC=CC=C43)N5CCCC5
InChI
InChI=1S/C21H20N6O/c1-14(28)22-16-10-8-15(9-11-16)19-23-24-20-17-6-2-3-7-18(17)21(25-27(19)20)26-12-4-5-13-26/h2-3,6-11H,4-5,12-13H2,1H3,(H,22,28)
InChIKey
WIBMHODPGXACRA-UHFFFAOYSA-N
Compound name
N-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

372.16986 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.177136 187.6
[M+Na]+ 395.159078 196.2
[M-H]- 371.162584 193.7
[M+NH4]+ 390.203683 197.7
[M+K]+ 411.133018 189.0
[M+H-H2O]+ 355.167120 175.7
[M+HCOO]- 417.168061 204.1
[M+CH3COO]- 431.183711 196.6
[M+Na-2H]- 393.144526 189.4
[M]+ 372.16931142 187.8
[M]- 372.17040858 187.8
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