CID 129278

68121-46-0

Structural Information

Molecular Formula
C7H6Cl2S
SMILES
CSC1=CC(=CC(=C1)Cl)Cl
InChI
InChI=1S/C7H6Cl2S/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3
InChIKey
PSSCMQMQOXVMFG-UHFFFAOYSA-N
Compound name
1,3-dichloro-5-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

117
Patents

191.95673 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.96401 130.9
[M+Na]+ 214.94595 142.0
[M-H]- 190.94945 135.0
[M+NH4]+ 209.99055 152.9
[M+K]+ 230.91989 136.7
[M+H-H2O]+ 174.95399 128.0
[M+HCOO]- 236.95493 141.1
[M+CH3COO]- 250.97058 180.2
[M+Na-2H]- 212.93140 134.2
[M]+ 191.95618 135.6
[M]- 191.95728 135.6
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