CID 504985

2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1h-1,2,4-triazol-3-yl)-3-oxo-propanoyl]amino]benzoic acid

Structural Information

Molecular Formula
C20H15Cl3N4O4
SMILES
CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC(=C(C=C3)C(=O)O)Cl
InChI
InChI=1S/C20H15Cl3N4O4/c1-10-24-19(26-25-10)17(28)8-18(29)27(9-11-2-5-14(21)16(23)6-11)12-3-4-13(20(30)31)15(22)7-12/h2-7H,8-9H2,1H3,(H,30,31)(H,24,25,26)
InChIKey
GMZHCZUNFXGDHQ-UHFFFAOYSA-N
Compound name
2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.0159 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.02318 199.2
[M+Na]+ 503.00512 207.1
[M-H]- 479.00862 203.2
[M+NH4]+ 498.04972 205.1
[M+K]+ 518.97906 200.9
[M+H-H2O]+ 463.01316 190.4
[M+HCOO]- 525.01410 201.8
[M+CH3COO]- 539.02975 232.7
[M+Na-2H]- 500.99057 195.1
[M]+ 480.01535 204.7
[M]- 480.01645 204.7
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.