CID 3080331

1,2-benzenediol, 4-((2-(aminomethyl)phenyl)thio)-, hydrobromide

Structural Information

Molecular Formula

C₁₃H₁₃NO₂S

SMILES

C1=CC=C(C(=C1)CN)SC2=CC(=C(C=C2)O)O

InChI

InChI=1S/C13H13NO2S/c14-8-9-3-1-2-4-13(9)17-10-5-6-11(15)12(16)7-10/h1-7,15-16H,8,14H2

InChIKey

MDWONWHZKHCQLD-UHFFFAOYSA-N

Compound name

4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 247.0667 Da
Monoisotopic Mass: 2.1
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]+	248.073976	152.4
[M+Na]+	270.055918	160.6
[M-H]-	246.059424	156.6
[M+NH4]+	265.100523	168.7
[M+K]+	286.029858	154.7
[M+H-H2O]+	230.063960	145.9
[M+HCOO]-	292.064901	169.8
[M+CH3COO]-	306.080551	189.7
[M+Na-2H]-	268.041366	154.7
[M]+	247.06615142	152.0
[M]-	247.06724858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe