CID 3057835

5-thiazoleacetic acid, 4-(p-chlorophenyl)-2-((p-(dimethylamino)benzyl)amino)-

Structural Information

Molecular Formula
C20H20ClN3O2S
SMILES
CN(C)C1=CC=C(C=C1)CNC2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H20ClN3O2S/c1-24(2)16-9-3-13(4-10-16)12-22-20-23-19(17(27-20)11-18(25)26)14-5-7-15(21)8-6-14/h3-10H,11-12H2,1-2H3,(H,22,23)(H,25,26)
InChIKey
UYIJSRPJLLEZOE-UHFFFAOYSA-N
Compound name
2-[4-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.09647 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.103746 193.8
[M+Na]+ 424.085688 201.3
[M-H]- 400.089194 202.9
[M+NH4]+ 419.130293 206.1
[M+K]+ 440.059628 194.8
[M+H-H2O]+ 384.093730 185.5
[M+HCOO]- 446.094671 208.0
[M+CH3COO]- 460.110321 224.9
[M+Na-2H]- 422.071136 192.0
[M]+ 401.09592142 199.6
[M]- 401.09701858 199.6
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.