CID 20468

Chlorbisan

Structural Information

Molecular Formula

C₁₄H₁₂Cl₂O₂S

SMILES

CC1=CC(=CC(=C1SC2=C(C=C(C=C2C)Cl)O)O)Cl

InChI

InChI=1S/C14H12Cl2O2S/c1-7-3-9(15)5-11(17)13(7)19-14-8(2)4-10(16)6-12(14)18/h3-6,17-18H,1-2H3

InChIKey

HQRDNJVKXWYKAR-UHFFFAOYSA-N

Compound name

5-chloro-2-(4-chloro-2-hydroxy-6-methylphenyl)sulfanyl-3-methylphenol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 54
Patents: 313.9935 Da
Monoisotopic Mass: 5.3
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]+	315.000776	161.4
[M+Na]+	336.982718	173.3
[M-H]-	312.986224	166.5
[M+NH4]+	332.027323	177.8
[M+K]+	352.956658	165.5
[M+H-H2O]+	296.990760	157.7
[M+HCOO]-	358.991701	168.5
[M+CH3COO]-	373.007351	200.0
[M+Na-2H]-	334.968166	160.8
[M]+	313.99295142	167.5
[M]-	313.99404858	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe