CID 3074902

168127-38-6

Structural Information

Molecular Formula
C17H13ClN2O3S
SMILES
C1=CC(=CC=C1C2=CSC(=N2)NC3=CC=C(C=C3)Cl)OCC(=O)O
InChI
InChI=1S/C17H13ClN2O3S/c18-12-3-5-13(6-4-12)19-17-20-15(10-24-17)11-1-7-14(8-2-11)23-9-16(21)22/h1-8,10H,9H2,(H,19,20)(H,21,22)
InChIKey
LVLVXZIMRQHNEJ-UHFFFAOYSA-N
Compound name
2-[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.03354 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.04082 179.3
[M+Na]+ 383.02276 188.0
[M-H]- 359.02626 187.3
[M+NH4]+ 378.06736 192.7
[M+K]+ 398.99670 181.4
[M+H-H2O]+ 343.03080 171.8
[M+HCOO]- 405.03174 193.4
[M+CH3COO]- 419.04739 190.1
[M+Na-2H]- 381.00821 179.7
[M]+ 360.03299 184.4
[M]- 360.03409 184.4
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

No patent data available for this compound.