CID 547500

127906-28-9

Structural Information

Molecular Formula

C₁₅H₁₇NO₂S

SMILES

CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)O)O

InChI

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

InChIKey

XGVORBBXGSPMOG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.098 Da
Monoisotopic Mass: 3.1
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]+	276.105276	161.2
[M+Na]+	298.087218	168.5
[M-H]-	274.090724	167.0
[M+NH4]+	293.131823	177.1
[M+K]+	314.061158	164.0
[M+H-H2O]+	258.095260	153.9
[M+HCOO]-	320.096201	178.9
[M+CH3COO]-	334.111851	199.5
[M+Na-2H]-	296.072666	162.7
[M]+	275.09745142	163.7
[M]-	275.09854858	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe