CID 505145

N-(3,4-dichloro-benzyl)-3-(5-methyl-1h-[1,2,4]triazol-3-yl)-3-oxo-n-[3-(propane-2-sulfonyl)-phenyl]-propionamide

Structural Information

Molecular Formula
C22H22Cl2N4O4S
SMILES
CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC(=CC=C3)S(=O)(=O)C(C)C
InChI
InChI=1S/C22H22Cl2N4O4S/c1-13(2)33(31,32)17-6-4-5-16(10-17)28(12-15-7-8-18(23)19(24)9-15)21(30)11-20(29)22-25-14(3)26-27-22/h4-10,13H,11-12H2,1-3H3,(H,25,26,27)
InChIKey
OVFYPDWLSUFOEE-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-(3-propan-2-ylsulfonylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.07388 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.08116 211.5
[M+Na]+ 531.06310 218.7
[M-H]- 507.06660 218.1
[M+NH4]+ 526.10770 217.3
[M+K]+ 547.03704 212.7
[M+H-H2O]+ 491.07114 203.3
[M+HCOO]- 553.07208 214.0
[M+CH3COO]- 567.08773 238.2
[M+Na-2H]- 529.04855 207.9
[M]+ 508.07333 219.7
[M]- 508.07443 219.7
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.