CID 5501

Todralazine

Structural Information

Molecular Formula

C₁₁H₁₂N₄O₂

SMILES

CCOC(=O)NNC1=NN=CC2=CC=CC=C21

InChI

InChI=1S/C11H12N4O2/c1-2-17-11(16)15-14-10-9-6-4-3-5-8(9)7-12-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16)

InChIKey

WGZDBVOTUVNQFP-UHFFFAOYSA-N

Compound name

ethyl N-(phthalazin-1-ylamino)carbamate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 69
References: 5907
Patents: 232.09602 Da
Monoisotopic Mass: 1.7
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]+	233.10330	148.7
[M+Na]+	255.08524	155.9
[M-H]-	231.08874	150.6
[M+NH4]+	250.12984	164.3
[M+K]+	271.05918	153.3
[M+H-H2O]+	215.09328	140.1
[M+HCOO]-	277.09422	171.7
[M+CH3COO]-	291.10987	194.0
[M+Na-2H]-	253.07069	158.5
[M]+	232.09547	149.5
[M]-	232.09657	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe