CID 95756

59293-67-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

307
Patents

191.95673 Da
Monoisotopic Mass

3.5
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