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]+ 402.10375 193.8
[M+Na]+ 424.08569 201.3
[M-H]- 400.08919 202.9
[M+NH4]+ 419.13029 206.1
[M+K]+ 440.05963 194.8
[M+H-H2O]+ 384.09373 185.5
[M+HCOO]- 446.09467 208.0
[M+CH3COO]- 460.11032 224.9
[M+Na-2H]- 422.07114 192.0
[M]+ 401.09592 199.6
[M]- 401.09702 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.