CID 11052705

52948-10-4

Structural Information

Molecular Formula

C₈H₇ClO₂S

SMILES

COC(=O)C1=C(C=CC(=C1)Cl)S

InChI

InChI=1S/C8H7ClO2S/c1-11-8(10)6-4-5(9)2-3-7(6)12/h2-4,12H,1H3

InChIKey

VRBWQNKOHVYWTK-UHFFFAOYSA-N

Compound name

methyl 5-chloro-2-sulfanylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 201.98553 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe