CID 3074901

168127-37-5

Structural Information

Molecular Formula
C18H16N2O3S
SMILES
CC1=CC=C(C=C1)NC2=NC(=CS2)C3=CC=C(C=C3)OCC(=O)O
InChI
InChI=1S/C18H16N2O3S/c1-12-2-6-14(7-3-12)19-18-20-16(11-24-18)13-4-8-15(9-5-13)23-10-17(21)22/h2-9,11H,10H2,1H3,(H,19,20)(H,21,22)
InChIKey
WLYIQSLZNLXFSX-UHFFFAOYSA-N
Compound name
2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.08817 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.09545 177.5
[M+Na]+ 363.07739 185.1
[M-H]- 339.08089 185.4
[M+NH4]+ 358.12199 190.8
[M+K]+ 379.05133 179.6
[M+H-H2O]+ 323.08543 169.1
[M+HCOO]- 385.08637 195.8
[M+CH3COO]- 399.10202 208.2
[M+Na-2H]- 361.06284 177.8
[M]+ 340.08762 180.7
[M]- 340.08872 180.7
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.