CID 3079898

4h-(1,2,4)triazino(3,4-a)phthalazin-4-one, 3-(4-methoxyphenyl)-7-(1-pyrrolidinyl)-

Structural Information

Molecular Formula
C21H19N5O2
SMILES
COC1=CC=C(C=C1)C2=NN=C3C4=CC=CC=C4C(=NN3C2=O)N5CCCC5
InChI
InChI=1S/C21H19N5O2/c1-28-15-10-8-14(9-11-15)18-21(27)26-19(23-22-18)16-6-2-3-7-17(16)20(24-26)25-12-4-5-13-25/h2-3,6-11H,4-5,12-13H2,1H3
InChIKey
HKUXKNGEGBCPAT-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-7-pyrrolidin-1-yl-[1,2,4]triazino[3,4-a]phthalazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.15387 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.16115 191.6
[M+Na]+ 396.14309 202.1
[M-H]- 372.14659 197.1
[M+NH4]+ 391.18769 199.9
[M+K]+ 412.11703 194.1
[M+H-H2O]+ 356.15113 178.3
[M+HCOO]- 418.15207 206.6
[M+CH3COO]- 432.16772 200.5
[M+Na-2H]- 394.12854 195.6
[M]+ 373.15332 193.1
[M]- 373.15442 193.1
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.