CID 63514729

5-chloro-2-[(4-chlorophenyl)sulfanyl]benzoic acid

Structural Information

Molecular Formula
C13H8Cl2O2S
SMILES
C1=CC(=CC=C1SC2=C(C=C(C=C2)Cl)C(=O)O)Cl
InChI
InChI=1S/C13H8Cl2O2S/c14-8-1-4-10(5-2-8)18-12-6-3-9(15)7-11(12)13(16)17/h1-7H,(H,16,17)
InChIKey
YVCUWBJKGWDSBE-UHFFFAOYSA-N
Compound name
5-chloro-2-(4-chlorophenyl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.96222 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.96950 157.0
[M+Na]+ 320.95144 167.3
[M-H]- 296.95494 162.8
[M+NH4]+ 315.99604 173.8
[M+K]+ 336.92538 160.3
[M+H-H2O]+ 280.95948 152.6
[M+HCOO]- 342.96042 165.2
[M+CH3COO]- 356.97607 195.9
[M+Na-2H]- 318.93689 158.2
[M]+ 297.96167 162.2
[M]- 297.96277 162.2
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.