CID 264693

3,5-dichloro-2-(methylsulfanyl)benzoic acid

Structural Information

Molecular Formula
C8H6Cl2O2S
SMILES
CSC1=C(C=C(C=C1Cl)Cl)C(=O)O
InChI
InChI=1S/C8H6Cl2O2S/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)
InChIKey
QLZIZSLVDDPCCP-UHFFFAOYSA-N
Compound name
3,5-dichloro-2-methylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.94655 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.95383 139.7
[M+Na]+ 258.93577 150.6
[M-H]- 234.93927 142.8
[M+NH4]+ 253.98037 159.3
[M+K]+ 274.90971 145.0
[M+H-H2O]+ 218.94381 137.2
[M+HCOO]- 280.94475 148.0
[M+CH3COO]- 294.96040 185.5
[M+Na-2H]- 256.92122 140.8
[M]+ 235.94600 145.1
[M]- 235.94710 145.1
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.