CID 3071214

Brn 6445481

Structural Information

Molecular Formula
C21H22ClN5O2
SMILES
COCCN(CCOC)C1=NN2C(=NN=C2C3=CC=CC=C31)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H22ClN5O2/c1-28-13-11-26(12-14-29-2)21-18-6-4-3-5-17(18)20-24-23-19(27(20)25-21)15-7-9-16(22)10-8-15/h3-10H,11-14H2,1-2H3
InChIKey
IHBUDENFSMGQQH-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.1462 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.15348 197.5
[M+Na]+ 434.13542 207.5
[M-H]- 410.13892 202.2
[M+NH4]+ 429.18002 207.5
[M+K]+ 450.10936 201.0
[M+H-H2O]+ 394.14346 185.4
[M+HCOO]- 456.14440 212.6
[M+CH3COO]- 470.16005 206.8
[M+Na-2H]- 432.12087 202.3
[M]+ 411.14565 207.3
[M]- 411.14675 207.3
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

No patent data available for this compound.