CID 198155

Pneumovax 23

Structural Information

Molecular Formula

C₁₂H₆Cl₄OS

SMILES

C1=CC(=CC=C1S(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl

InChI

InChI=1S/C12H6Cl4OS/c13-7-1-3-8(4-2-7)18(17)12-6-10(15)9(14)5-11(12)16/h1-6H

InChIKey

IEPUYXNXNXZXRP-UHFFFAOYSA-N

Compound name

1,2,4-trichloro-5-(4-chlorophenyl)sulfinylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 803
Patents: 337.88934 Da
Monoisotopic Mass: 5.2
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]+	338.89662	160.9
[M+Na]+	360.87856	171.9
[M-H]-	336.88206	165.5
[M+NH4]+	355.92316	176.6
[M+K]+	376.85250	165.2
[M+H-H2O]+	320.88660	157.9
[M+HCOO]-	382.88754	159.8
[M+CH3COO]-	396.90319	171.7
[M+Na-2H]-	358.86401	160.0
[M]+	337.88879	165.6
[M]-	337.88989	165.6

Literature stripe

literature stripe

Patent stripe

patents stripe