CID 3057831

74241-28-4

Structural Information

Molecular Formula
C21H22ClN3O2S
SMILES
CN(C)C1=CC=C(C=C1)CNC2=NC(=C(S2)CC(=O)OC)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H22ClN3O2S/c1-25(2)17-10-4-14(5-11-17)13-23-21-24-20(15-6-8-16(22)9-7-15)18(28-21)12-19(26)27-3/h4-11H,12-13H2,1-3H3,(H,23,24)
InChIKey
CNURYWZDQGCJQB-UHFFFAOYSA-N
Compound name
methyl 2-[4-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]-1,3-thiazol-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.11212 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.11940 199.2
[M+Na]+ 438.10134 206.8
[M-H]- 414.10484 209.6
[M+NH4]+ 433.14594 211.7
[M+K]+ 454.07528 200.9
[M+H-H2O]+ 398.10938 190.3
[M+HCOO]- 460.11032 214.5
[M+CH3COO]- 474.12597 229.5
[M+Na-2H]- 436.08679 197.2
[M]+ 415.11157 207.0
[M]- 415.11267 207.0
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.