CID 658649

2,5-dimethoxy-4-(p-tolylthio)aniline

Structural Information

Molecular Formula

C₁₅H₁₇NO₂S

SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C(=C2)OC)N)OC

InChI

InChI=1S/C15H17NO2S/c1-10-4-6-11(7-5-10)19-15-9-13(17-2)12(16)8-14(15)18-3/h4-9H,16H2,1-3H3

InChIKey

AXYUSGZRCTVXRG-UHFFFAOYSA-N

Compound name

2,5-dimethoxy-4-(4-methylphenyl)sulfanylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 275.098 Da
Monoisotopic Mass: 3.6
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]+	276.105276	161.4
[M+Na]+	298.087218	170.4
[M-H]-	274.090724	168.4
[M+NH4]+	293.131823	178.2
[M+K]+	314.061158	165.9
[M+H-H2O]+	258.095260	153.9
[M+HCOO]-	320.096201	181.0
[M+CH3COO]-	334.111851	201.7
[M+Na-2H]-	296.072666	162.6
[M]+	275.09745142	165.7
[M]-	275.09854858	165.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe