CID 3079895

1-((3-(4-methoxyphenyl)-4h-(1,2,4)triazino(3,4-a)phthalazin-7-yl)methylamino)-2-propanol

Structural Information

Molecular Formula

C₂₁H₂₃N₅O₂

SMILES

CC(CN(C)C1=NN2CC(=NN=C2C3=CC=CC=C31)C4=CC=C(C=C4)OC)O

InChI

InChI=1S/C21H23N5O2/c1-14(27)12-25(2)21-18-7-5-4-6-17(18)20-23-22-19(13-26(20)24-21)15-8-10-16(28-3)11-9-15/h4-11,14,27H,12-13H2,1-3H3

InChIKey

LSFNPTKJJBCKGI-UHFFFAOYSA-N

Compound name

1-[[3-(4-methoxyphenyl)-4H-[1,2,4]triazino[3,4-a]phthalazin-7-yl]-methylamino]propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 377.18518 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	378.192456	193.2
[M+Na]+	400.174398	200.1
[M-H]-	376.177904	195.9
[M+NH4]+	395.219003	200.9
[M+K]+	416.148338	194.6
[M+H-H2O]+	360.182440	180.8
[M+HCOO]-	422.183381	206.7
[M+CH3COO]-	436.199031	200.9
[M+Na-2H]-	398.159846	198.4
[M]+	377.18463142	194.7
[M]-	377.18572858	194.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.