CID 3025404

102612-89-5

Structural Information

Molecular Formula
C19H17ClN2O3S
SMILES
COC1=CC=CC=C1CNC2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H17ClN2O3S/c1-25-15-5-3-2-4-13(15)11-21-19-22-18(16(26-19)10-17(23)24)12-6-8-14(20)9-7-12/h2-9H,10-11H2,1H3,(H,21,22)(H,23,24)
InChIKey
MSCUALQUKYBRAV-UHFFFAOYSA-N
Compound name
2-[4-(4-chlorophenyl)-2-[(2-methoxyphenyl)methylamino]-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.06485 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.07213 188.3
[M+Na]+ 411.05407 196.9
[M-H]- 387.05757 196.4
[M+NH4]+ 406.09867 200.9
[M+K]+ 427.02801 189.9
[M+H-H2O]+ 371.06211 180.6
[M+HCOO]- 433.06305 201.7
[M+CH3COO]- 447.07870 215.9
[M+Na-2H]- 409.03952 187.1
[M]+ 388.06430 194.5
[M]- 388.06540 194.5
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.