CID 2734822

2,4-dichlorobenzenecarbothioamide

Structural Information

Molecular Formula
C7H5Cl2NS
SMILES
C1=CC(=C(C=C1Cl)Cl)C(=S)N
InChI
InChI=1S/C7H5Cl2NS/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)
InChIKey
WDNBLWURITYPQL-UHFFFAOYSA-N
Compound name
2,4-dichlorobenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

204.95198 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.95926 135.9
[M+Na]+ 227.94120 146.1
[M-H]- 203.94470 139.4
[M+NH4]+ 222.98580 156.5
[M+K]+ 243.91514 139.9
[M+H-H2O]+ 187.94924 132.8
[M+HCOO]- 249.95018 145.6
[M+CH3COO]- 263.96583 184.1
[M+Na-2H]- 225.92665 137.4
[M]+ 204.95143 137.7
[M]- 204.95253 137.7
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