CID 9819496

55piv9hw64

Structural Information

Molecular Formula

C₁₆H₁₈ClNOS

SMILES

CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)Cl)CO

InChI

InChI=1S/C16H18ClNOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3

InChIKey

LVZJJQJUGMAHIF-UHFFFAOYSA-N

Compound name

[5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 15
Patents: 307.07977 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]+	308.08705	169.7
[M+Na]+	330.06899	184.5
[M+NH4]+	325.11359	179.4
[M+K]+	346.04293	173.6
[M-H]-	306.07249	175.6
[M+Na-2H]-	328.05444	178.5
[M]+	307.07922	174.5
[M]-	307.08032	174.5

Literature stripe

literature stripe

Patent stripe

patents stripe