CID 516579

56044-10-1

Structural Information

Molecular Formula

C₁₃H₁₈N₆O₂S

SMILES

CN1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)N=C(N=C3N)N

InChI

InChI=1S/C13H18N6O2S/c1-18-4-6-19(7-5-18)22(20,21)9-2-3-11-10(8-9)12(14)17-13(15)16-11/h2-3,8H,4-7H2,1H3,(H4,14,15,16,17)

InChIKey

WJIPXNDWOWNFHN-UHFFFAOYSA-N

Compound name

6-(4-methylpiperazin-1-yl)sulfonylquinazoline-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 322.1212 Da
Monoisotopic Mass: -0.2
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]+	323.12848	174.6
[M+Na]+	345.11042	183.0
[M-H]-	321.11392	176.0
[M+NH4]+	340.15502	184.0
[M+K]+	361.08436	176.9
[M+H-H2O]+	305.11846	165.6
[M+HCOO]-	367.11940	184.4
[M+CH3COO]-	381.13505	183.1
[M+Na-2H]-	343.09587	178.5
[M]+	322.12065	171.5
[M]-	322.12175	171.5

Literature stripe

literature stripe

Patent stripe

patents stripe