CID 505164

3-[(3,4-dichloro-benzyl)-(3-oxo-3-thiazol-2-yl-propionyl)-amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C22H19Cl2N3O3S
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CS3
InChI
InChI=1S/C22H19Cl2N3O3S/c1-26(2)22(30)15-4-3-5-16(11-15)27(13-14-6-7-17(23)18(24)10-14)20(29)12-19(28)21-25-8-9-31-21/h3-11H,12-13H2,1-2H3
InChIKey
TWJUNXTYRFWHNO-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1,3-thiazol-2-yl)propanoyl]amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.05243 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.05971 209.6
[M+Na]+ 498.04165 215.8
[M-H]- 474.04515 220.6
[M+NH4]+ 493.08625 220.1
[M+K]+ 514.01559 211.0
[M+H-H2O]+ 458.04969 201.4
[M+HCOO]- 520.05063 218.7
[M+CH3COO]- 534.06628 239.6
[M+Na-2H]- 496.02710 205.1
[M]+ 475.05188 219.0
[M]- 475.05298 219.0
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.