CID 3080321

1,3-benzenediol, 6-((2-((methylamino)methyl)phenyl)thio)-, hydrobromide

Structural Information

Molecular Formula

C₁₄H₁₅NO₂S

SMILES

CNCC1=CC=CC=C1SC2=C(C=C(C=C2)O)O

InChI

InChI=1S/C14H15NO2S/c1-15-9-10-4-2-3-5-13(10)18-14-7-6-11(16)8-12(14)17/h2-8,15-17H,9H2,1H3

InChIKey

MTNWRIVVDLJLCW-UHFFFAOYSA-N

Compound name

4-[2-(methylaminomethyl)phenyl]sulfanylbenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 261.08234 Da
Monoisotopic Mass: 2.6
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]+	262.089616	156.3
[M+Na]+	284.071558	164.0
[M-H]-	260.075064	160.8
[M+NH4]+	279.116163	172.2
[M+K]+	300.045498	158.2
[M+H-H2O]+	244.079600	149.5
[M+HCOO]-	306.080541	173.9
[M+CH3COO]-	320.096191	193.2
[M+Na-2H]-	282.057006	159.1
[M]+	261.08179142	157.2
[M]-	261.08288858	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe