CID 3062465

1,2,4-triazolo(3,4-a)phthalazine-6-methanamine, n,n-bis(2-methoxyethyl)-3-(4-methoxyphenyl)-,hydrochloride

Structural Information

Molecular Formula
C23H27N5O3
SMILES
COCCN(CCOC)CC1=NN2C(=NN=C2C3=CC=CC=C31)C4=CC=C(C=C4)OC
InChI
InChI=1S/C23H27N5O3/c1-29-14-12-27(13-15-30-2)16-21-19-6-4-5-7-20(19)23-25-24-22(28(23)26-21)17-8-10-18(31-3)11-9-17/h4-11H,12-16H2,1-3H3
InChIKey
CXWJWSJGOXFCQA-UHFFFAOYSA-N
Compound name
2-methoxy-N-(2-methoxyethyl)-N-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

421.2114 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.218676 203.3
[M+Na]+ 444.200618 211.3
[M-H]- 420.204124 208.0
[M+NH4]+ 439.245223 211.8
[M+K]+ 460.174558 206.4
[M+H-H2O]+ 404.208660 190.6
[M+HCOO]- 466.209601 222.4
[M+CH3COO]- 480.225251 211.9
[M+Na-2H]- 442.186066 207.7
[M]+ 421.21085142 212.8
[M]- 421.21194858 212.8
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

No patent data available for this compound.