CID 108210

9j5a9uf6yt

Structural Information

Molecular Formula
C13H7Cl5O2S
SMILES
CS(=O)(=O)C1=C(C=C(C(=C1)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl
InChI
InChI=1S/C13H7Cl5O2S/c1-21(19,20)11-5-9(15)7(4-10(11)16)6-2-3-8(14)13(18)12(6)17/h2-5H,1H3
InChIKey
APTRVLUXSHYLHM-UHFFFAOYSA-N
Compound name
1,2,3-trichloro-4-(2,5-dichloro-4-methylsulfonylphenyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.86093 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.86821 177.5
[M+Na]+ 424.85015 188.6
[M-H]- 400.85365 180.6
[M+NH4]+ 419.89475 190.3
[M+K]+ 440.82409 182.7
[M+H-H2O]+ 384.85819 174.8
[M+HCOO]- 446.85913 170.4
[M+CH3COO]- 460.87478 216.3
[M+Na-2H]- 422.83560 174.8
[M]+ 401.86038 181.7
[M]- 401.86148 181.7
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.