CID 21489083

(2,5-dichlorophenyl)methanethiol

Structural Information

Molecular Formula
C7H6Cl2S
SMILES
C1=CC(=C(C=C1Cl)CS)Cl
InChI
InChI=1S/C7H6Cl2S/c8-6-1-2-7(9)5(3-6)4-10/h1-3,10H,4H2
InChIKey
OZLPKTUDTRJRAF-UHFFFAOYSA-N
Compound name
(2,5-dichlorophenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

191.95673 Da
Monoisotopic Mass

3.3
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

No literature data available for this compound.

Patent stripe

patents stripe