CID 516575

56044-07-6

Structural Information

Molecular Formula

C₁₂H₁₅N₅O₂S

SMILES

C1CCN(C1)S(=O)(=O)C2=CC3=C(C=C2)N=C(N=C3N)N

InChI

InChI=1S/C12H15N5O2S/c13-11-9-7-8(3-4-10(9)15-12(14)16-11)20(18,19)17-5-1-2-6-17/h3-4,7H,1-2,5-6H2,(H4,13,14,15,16)

InChIKey

OXDYABXFTBHUCI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 293.09464 Da
Monoisotopic Mass: 0.5
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]+	294.10192	164.3
[M+Na]+	316.08386	173.4
[M-H]-	292.08736	167.7
[M+NH4]+	311.12846	178.2
[M+K]+	332.05780	168.2
[M+H-H2O]+	276.09190	156.7
[M+HCOO]-	338.09284	178.3
[M+CH3COO]-	352.10849	174.8
[M+Na-2H]-	314.06931	167.6
[M]+	293.09409	162.5
[M]-	293.09519	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe