CID 10084648

Madam dihydrochloride

Structural Information

Molecular Formula

C₁₆H₂₀N₂S

SMILES

CC1=CC(=C(C=C1)SC2=CC=CC=C2CN(C)C)N

InChI

InChI=1S/C16H20N2S/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13(15)11-18(2)3/h4-10H,11,17H2,1-3H3

InChIKey

UABIXNSHHIMZEP-UHFFFAOYSA-N

Compound name

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 26
References: 528
Patents: 272.1347 Da
Monoisotopic Mass: 3.5
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]+	273.14198	162.9
[M+Na]+	295.12392	170.1
[M-H]-	271.12742	170.7
[M+NH4]+	290.16852	180.0
[M+K]+	311.09786	165.6
[M+H-H2O]+	255.13196	154.9
[M+HCOO]-	317.13290	183.1
[M+CH3COO]-	331.14855	207.7
[M+Na-2H]-	293.10937	164.0
[M]+	272.13415	164.9
[M]-	272.13525	164.9

Literature stripe

literature stripe

Patent stripe

patents stripe