CID 118986

3,4-dichlorobenzyl mercaptan

Structural Information

Molecular Formula
C7H6Cl2S
SMILES
C1=CC(=C(C=C1CS)Cl)Cl
InChI
InChI=1S/C7H6Cl2S/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2
InChIKey
CEGBRSQPRQXALB-UHFFFAOYSA-N
Compound name
(3,4-dichlorophenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

168
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 135.3
[M+Na]+ 214.94595 151.1
[M+NH4]+ 209.99055 146.4
[M+K]+ 230.91989 140.3
[M-H]- 190.94945 139.0
[M+Na-2H]- 212.93140 143.1
[M]+ 191.95618 139.9
[M]- 191.95728 139.9
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