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
3
Annotation Hits

0
References

49
Patents

313.9935 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.00078 168.3
[M+Na]+ 336.98272 185.0
[M+NH4]+ 332.02732 177.6
[M+K]+ 352.95666 174.3
[M-H]- 312.98622 172.6
[M+Na-2H]- 334.96817 175.5
[M]+ 313.99295 173.2
[M]- 313.99405 173.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe