CID 155819751

Methyl 2,3-dichloro-4-sulfanylbenzoate

Structural Information

Molecular Formula
C8H6Cl2O2S
SMILES
COC(=O)C1=C(C(=C(C=C1)S)Cl)Cl
InChI
InChI=1S/C8H6Cl2O2S/c1-12-8(11)4-2-3-5(13)7(10)6(4)9/h2-3,13H,1H3
InChIKey
STXGUQSLMVSYCS-UHFFFAOYSA-N
Compound name
methyl 2,3-dichloro-4-sulfanylbenzoate
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 151.2
[M-H]- 234.93927 144.3
[M+NH4]+ 253.98037 160.2
[M+K]+ 274.90971 146.5
[M+H-H2O]+ 218.94381 136.9
[M+HCOO]- 280.94475 149.5
[M+CH3COO]- 294.96040 187.4
[M+Na-2H]- 256.92122 141.2
[M]+ 235.94600 146.9
[M]- 235.94710 146.9
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.