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]+ 375.05648 183.5
[M+Na]+ 397.03842 191.3
[M-H]- 373.04192 191.5
[M+NH4]+ 392.08302 196.3
[M+K]+ 413.01236 185.2
[M+H-H2O]+ 357.04646 176.0
[M+HCOO]- 419.04740 196.3
[M+CH3COO]- 433.06305 212.6
[M+Na-2H]- 395.02387 182.5
[M]+ 374.04865 188.5
[M]- 374.04975 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.