CID 151194

Vatalanib

Structural Information

Molecular Formula

C₂₀H₁₅ClN₄

SMILES

C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4

InChI

InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)

InChIKey

YCOYDOIWSSHVCK-UHFFFAOYSA-N

Compound name

N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 387
References: 35010
Patents: 346.0985 Da
Monoisotopic Mass: 4.5
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]+	347.105776	181.0
[M+Na]+	369.087718	190.2
[M-H]-	345.091224	186.9
[M+NH4]+	364.132323	190.9
[M+K]+	385.061658	181.1
[M+H-H2O]+	329.095760	168.8
[M+HCOO]-	391.096701	196.2
[M+CH3COO]-	405.112351	190.6
[M+Na-2H]-	367.073166	189.3
[M]+	346.09795142	182.2
[M]-	346.09904858	182.2

Literature stripe

literature stripe

Patent stripe

patents stripe