CID 16075546

Schembl5193285

Structural Information

Molecular Formula
C18H13ClN2O3S
SMILES
CN(C1=C(SC(=N1)C2=CC=CC=C2)C(=O)O)C(=O)C3=CC=CC=C3Cl
InChI
InChI=1S/C18H13ClN2O3S/c1-21(17(22)12-9-5-6-10-13(12)19)15-14(18(23)24)25-16(20-15)11-7-3-2-4-8-11/h2-10H,1H3,(H,23,24)
InChIKey
RXXMGJMXBCZNDS-UHFFFAOYSA-N
Compound name
4-[(2-chlorobenzoyl)-methylamino]-2-phenyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

372.03354 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.04082 183.7
[M+Na]+ 395.02276 192.0
[M-H]- 371.02626 193.3
[M+NH4]+ 390.06736 197.2
[M+K]+ 410.99670 186.7
[M+H-H2O]+ 355.03080 176.2
[M+HCOO]- 417.03174 197.1
[M+CH3COO]- 431.04739 214.5
[M+Na-2H]- 393.00821 182.0
[M]+ 372.03299 189.2
[M]- 372.03409 189.2
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