CID 3024715

Brn 5623173

Structural Information

Molecular Formula
C19H18N2O3S
SMILES
CC1=CC=C(C=C1)NC2=NC(=CS2)C3=CC=C(C=C3)OC(C)C(=O)O
InChI
InChI=1S/C19H18N2O3S/c1-12-3-7-15(8-4-12)20-19-21-17(11-25-19)14-5-9-16(10-6-14)24-13(2)18(22)23/h3-11,13H,1-2H3,(H,20,21)(H,22,23)
InChIKey
CSESERIDKNWLEN-UHFFFAOYSA-N
Compound name
2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.10382 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11110 182.1
[M+Na]+ 377.09304 188.8
[M-H]- 353.09654 189.9
[M+NH4]+ 372.13764 194.7
[M+K]+ 393.06698 183.8
[M+H-H2O]+ 337.10108 173.7
[M+HCOO]- 399.10202 199.0
[M+CH3COO]- 413.11767 212.0
[M+Na-2H]- 375.07849 180.9
[M]+ 354.10327 185.1
[M]- 354.10437 185.1
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.