CID 10150386

Schembl5196876

Structural Information

Molecular Formula
C18H13ClN2O3S
SMILES
CN(C1=C(SC(=N1)C2=CC=CC=C2)C(=O)O)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H13ClN2O3S/c1-21(17(22)12-7-9-13(19)10-8-12)15-14(18(23)24)25-16(20-15)11-5-3-2-4-6-11/h2-10H,1H3,(H,23,24)
InChIKey
KPLNEFGIQDCMEZ-UHFFFAOYSA-N
Compound name
4-[(4-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]+ 373.040816 183.7
[M+Na]+ 395.022758 192.0
[M-H]- 371.026264 193.3
[M+NH4]+ 390.067363 197.2
[M+K]+ 410.996698 186.7
[M+H-H2O]+ 355.030800 176.2
[M+HCOO]- 417.031741 197.1
[M+CH3COO]- 431.047391 214.5
[M+Na-2H]- 393.008206 182.0
[M]+ 372.03299142 189.2
[M]- 372.03408858 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