CID 16655058

Chembl212474

Structural Information

Molecular Formula
C10H5Cl2N3OS
SMILES
C1=C(C=C(C=C1Cl)Cl)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C10H5Cl2N3OS/c11-5-1-6(12)3-7(2-5)14-10-8(4-13)9(16)15-17-10/h1-3,14H,(H,15,16)
InChIKey
FEVQJBQBONBSEC-UHFFFAOYSA-N
Compound name
5-(3,5-dichloroanilino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

284.95303 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.96031 166.2
[M+Na]+ 307.94225 180.2
[M-H]- 283.94575 170.4
[M+NH4]+ 302.98685 182.2
[M+K]+ 323.91619 172.1
[M+H-H2O]+ 267.95029 154.8
[M+HCOO]- 329.95123 173.6
[M+CH3COO]- 343.96688 176.8
[M+Na-2H]- 305.92770 166.0
[M]+ 284.95248 164.5
[M]- 284.95358 164.5
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