CID 10127276

Schembl5195339

Structural Information

Molecular Formula
C20H16Cl2N2O3S
SMILES
CC(C)N(C1=C(SC(=N1)C2=CC=CC=C2)C(=O)O)C(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C20H16Cl2N2O3S/c1-11(2)24(19(25)14-9-8-13(21)10-15(14)22)17-16(20(26)27)28-18(23-17)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,26,27)
InChIKey
XGHWDXBDBNFHHD-UHFFFAOYSA-N
Compound name
4-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-2-phenyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

434.02588 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.03316 195.8
[M+Na]+ 457.01510 203.9
[M-H]- 433.01860 204.9
[M+NH4]+ 452.05970 207.5
[M+K]+ 472.98904 198.0
[M+H-H2O]+ 417.02314 189.2
[M+HCOO]- 479.02408 202.6
[M+CH3COO]- 493.03973 226.2
[M+Na-2H]- 455.00055 191.2
[M]+ 434.02533 203.4
[M]- 434.02643 203.4
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