CID 516574

56044-06-5

Structural Information

Molecular Formula

C₁₃H₁₇N₅O₂S

SMILES

C1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)N=C(N=C3N)N

InChI

InChI=1S/C13H17N5O2S/c14-12-10-8-9(4-5-11(10)16-13(15)17-12)21(19,20)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7H2,(H4,14,15,16,17)

InChIKey

PEKBXLPDMLWTFU-UHFFFAOYSA-N

Compound name

6-piperidin-1-ylsulfonylquinazoline-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 307.1103 Da
Monoisotopic Mass: 0.8
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]+	308.11758	168.2
[M+Na]+	330.09952	175.7
[M-H]-	306.10302	170.5
[M+NH4]+	325.14412	179.3
[M+K]+	346.07346	169.9
[M+H-H2O]+	290.10756	159.5
[M+HCOO]-	352.10850	179.4
[M+CH3COO]-	366.12415	177.3
[M+Na-2H]-	328.08497	172.9
[M]+	307.10975	164.2
[M]-	307.11085	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe