CID 10173074

Schembl5196998

Structural Information

Molecular Formula
C18H12Cl2N2O3S
SMILES
CN(C1=C(SC(=N1)C2=CC=CC=C2)C(=O)O)C(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H12Cl2N2O3S/c1-22(17(23)12-8-7-11(19)9-13(12)20)15-14(18(24)25)26-16(21-15)10-5-3-2-4-6-10/h2-9H,1H3,(H,24,25)
InChIKey
GEBVLVXWIWJYRT-UHFFFAOYSA-N
Compound name
4-[(2,4-dichlorobenzoyl)-methylamino]-2-phenyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

405.99457 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.00185 188.4
[M+Na]+ 428.98379 197.8
[M-H]- 404.98729 197.7
[M+NH4]+ 424.02839 201.3
[M+K]+ 444.95773 191.6
[M+H-H2O]+ 388.99183 181.8
[M+HCOO]- 450.99277 196.8
[M+CH3COO]- 465.00842 219.7
[M+Na-2H]- 426.96924 185.6
[M]+ 405.99402 195.7
[M]- 405.99512 195.7
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