CID 99153

Methanol, pentachlorobenzylthio-

Structural Information

Molecular Formula
C8H5Cl5OS
SMILES
C(C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)SCO
InChI
InChI=1S/C8H5Cl5OS/c9-4-3(1-15-2-14)5(10)7(12)8(13)6(4)11/h14H,1-2H2
InChIKey
VMLLIOFVQNIJFU-UHFFFAOYSA-N
Compound name
(2,3,4,5,6-pentachlorophenyl)methylsulfanylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.85037 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.85765 157.3
[M+Na]+ 346.83959 167.1
[M-H]- 322.84309 155.9
[M+NH4]+ 341.88419 172.2
[M+K]+ 362.81353 161.2
[M+H-H2O]+ 306.84763 156.7
[M+HCOO]- 368.84857 149.7
[M+CH3COO]- 382.86422 203.3
[M+Na-2H]- 344.82504 154.0
[M]+ 323.84982 159.2
[M]- 323.85092 159.2
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

No patent data available for this compound.