CID 10310019

Schembl5193746

Structural Information

Molecular Formula
C19H14Cl2N2O3S
SMILES
CCN(C1=C(SC(=N1)C2=CC=CC=C2)C(=O)O)C(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C19H14Cl2N2O3S/c1-2-23(18(24)13-9-8-12(20)10-14(13)21)16-15(19(25)26)27-17(22-16)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,25,26)
InChIKey
BIYJXKLPPNYCSM-UHFFFAOYSA-N
Compound name
4-[(2,4-dichlorobenzoyl)-ethylamino]-2-phenyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

420.01022 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.01750 192.8
[M+Na]+ 442.99944 201.7
[M-H]- 419.00294 201.9
[M+NH4]+ 438.04404 205.1
[M+K]+ 458.97338 195.3
[M+H-H2O]+ 403.00748 186.0
[M+HCOO]- 465.00842 200.9
[M+CH3COO]- 479.02407 222.5
[M+Na-2H]- 440.98489 189.4
[M]+ 420.00967 200.4
[M]- 420.01077 200.4
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