CID 140202

2,3-dichlorothiophenol

Structural Information

Molecular Formula
C6H4Cl2S
SMILES
C1=CC(=C(C(=C1)Cl)Cl)S
InChI
InChI=1S/C6H4Cl2S/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
InChIKey
QGRKONUHHGBHRB-UHFFFAOYSA-N
Compound name
2,3-dichlorobenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

954
Patents

177.94107 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.94835 126.3
[M+Na]+ 200.93029 137.9
[M-H]- 176.93379 130.6
[M+NH4]+ 195.97489 148.9
[M+K]+ 216.90423 132.8
[M+H-H2O]+ 160.93833 123.6
[M+HCOO]- 222.93927 136.9
[M+CH3COO]- 236.95492 177.3
[M+Na-2H]- 198.91574 130.2
[M]+ 177.94052 130.7
[M]- 177.94162 130.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe