CID 119901

2,4-dichloro-5-methylthiophenol

Structural Information

Molecular Formula
C7H6Cl2S
SMILES
CC1=CC(=C(C=C1Cl)Cl)S
InChI
InChI=1S/C7H6Cl2S/c1-4-2-7(10)6(9)3-5(4)8/h2-3,10H,1H3
InChIKey
SHBIPXMJAAVLGL-UHFFFAOYSA-N
Compound name
2,4-dichloro-5-methylbenzenethiol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

191.95673 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.964006 130.2
[M+Na]+ 214.945948 142.1
[M-H]- 190.949454 134.6
[M+NH4]+ 209.990553 152.5
[M+K]+ 230.919888 136.9
[M+H-H2O]+ 174.953990 127.5
[M+HCOO]- 236.954931 140.4
[M+CH3COO]- 250.970581 181.3
[M+Na-2H]- 212.931396 132.9
[M]+ 191.95618142 135.2
[M]- 191.95727858 135.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe