CID 19583

Glenbar

Structural Information

Molecular Formula

C₁₀H₆Cl₄O₃S

SMILES

COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)SC)Cl)Cl

InChI

InChI=1S/C10H6Cl4O3S/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3

InChIKey

KNDXZFMNQKSIHU-UHFFFAOYSA-N

Compound name

methyl 2,3,5,6-tetrachloro-4-methylsulfanylcarbonylbenzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 197
Patents: 345.87918 Da
Monoisotopic Mass: 4.9
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]+	346.88646	158.8
[M+Na]+	368.86840	169.6
[M-H]-	344.87190	161.3
[M+NH4]+	363.91300	174.7
[M+K]+	384.84234	164.5
[M+H-H2O]+	328.87644	157.9
[M+HCOO]-	390.87738	156.9
[M+CH3COO]-	404.89303	207.4
[M+Na-2H]-	366.85385	155.6
[M]+	345.87863	166.2
[M]-	345.87973	166.2

Literature stripe

literature stripe

Patent stripe

patents stripe