CID 3080304

Benzenemethanamine, 2-((2,5-dimethoxyphenyl)thio)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula

C₁₅H₁₇NO₂S

SMILES

COC1=CC(=C(C=C1)OC)SC2=CC=CC=C2CN

InChI

InChI=1S/C15H17NO2S/c1-17-12-7-8-13(18-2)15(9-12)19-14-6-4-3-5-11(14)10-16/h3-9H,10,16H2,1-2H3

InChIKey

HPWJXLORQUZMQQ-UHFFFAOYSA-N

Compound name

[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.098 Da
Monoisotopic Mass: 2.8
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]+	276.105276	161.4
[M+Na]+	298.087218	169.6
[M-H]-	274.090724	168.1
[M+NH4]+	293.131823	178.0
[M+K]+	314.061158	165.0
[M+H-H2O]+	258.095260	153.8
[M+HCOO]-	320.096201	181.1
[M+CH3COO]-	334.111851	200.5
[M+Na-2H]-	296.072666	163.4
[M]+	275.09745142	165.3
[M]-	275.09854858	165.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe