CID 16075545

Schembl5196565

Structural Information

Molecular Formula
C19H16N2O3S
SMILES
CC1=CC(=C(C=C1)C(=O)NC2=C(SC(=N2)C3=CC=CC=C3)C(=O)O)C
InChI
InChI=1S/C19H16N2O3S/c1-11-8-9-14(12(2)10-11)17(22)20-16-15(19(23)24)25-18(21-16)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,20,22)(H,23,24)
InChIKey
NRDXDUWSQBQPCA-UHFFFAOYSA-N
Compound name
4-[(2,4-dimethylbenzoyl)amino]-2-phenyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

352.08817 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.09545 182.1
[M+Na]+ 375.07739 190.0
[M-H]- 351.08089 190.3
[M+NH4]+ 370.12199 195.0
[M+K]+ 391.05133 184.4
[M+H-H2O]+ 335.08543 174.0
[M+HCOO]- 397.08637 199.1
[M+CH3COO]- 411.10202 212.0
[M+Na-2H]- 373.06284 180.1
[M]+ 352.08762 184.7
[M]- 352.08872 184.7
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