CID 3024716

96928-30-2

Structural Information

Molecular Formula
C18H15ClN2O3S
SMILES
CC(C(=O)O)OC1=CC=C(C=C1)C2=CSC(=N2)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H15ClN2O3S/c1-11(17(22)23)24-15-8-2-12(3-9-15)16-10-25-18(21-16)20-14-6-4-13(19)5-7-14/h2-11H,1H3,(H,20,21)(H,22,23)
InChIKey
LALVAGJENPPKHC-UHFFFAOYSA-N
Compound name
2-[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.0492 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.056476 183.5
[M+Na]+ 397.038418 191.3
[M-H]- 373.041924 191.5
[M+NH4]+ 392.083023 196.3
[M+K]+ 413.012358 185.2
[M+H-H2O]+ 357.046460 176.0
[M+HCOO]- 419.047401 196.3
[M+CH3COO]- 433.063051 212.6
[M+Na-2H]- 395.023866 182.5
[M]+ 374.04865142 188.5
[M]- 374.04974858 188.5
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

No patent data available for this compound.