CID 129949490

Methyl 3-chloro-4-sulfanylbenzoate

Structural Information

Molecular Formula
C8H7ClO2S
SMILES
COC(=O)C1=CC(=C(C=C1)S)Cl
InChI
InChI=1S/C8H7ClO2S/c1-11-8(10)5-2-3-7(12)6(9)4-5/h2-4,12H,1H3
InChIKey
PVKOKAFKQQBMEW-UHFFFAOYSA-N
Compound name
methyl 3-chloro-4-sulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.98553 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.99281 135.5
[M+Na]+ 224.97475 146.0
[M-H]- 200.97825 140.3
[M+NH4]+ 220.01935 156.7
[M+K]+ 240.94869 142.5
[M+H-H2O]+ 184.98279 131.5
[M+HCOO]- 246.98373 150.3
[M+CH3COO]- 260.99938 181.6
[M+Na-2H]- 222.96020 138.2
[M]+ 201.98498 141.4
[M]- 201.98608 141.4
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.