CID 505687

2-chloro-4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(1,1,2-trimethylpropoxy)butanoyl]amino]benzoic acid

Structural Information

Molecular Formula
C24H24Cl3NO6
SMILES
CC(C)C(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC(=C(C=C2)C(=O)O)Cl
InChI
InChI=1S/C24H24Cl3NO6/c1-13(2)24(3,4)34-23(33)20(29)11-21(30)28(12-14-5-8-17(25)19(27)9-14)15-6-7-16(22(31)32)18(26)10-15/h5-10,13H,11-12H2,1-4H3,(H,31,32)
InChIKey
DAIPJBRHDAACJU-UHFFFAOYSA-N
Compound name
2-chloro-4-[(3,4-dichlorophenyl)methyl-[4-(2,3-dimethylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.0669 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.07418 207.0
[M+Na]+ 550.05612 212.7
[M-H]- 526.05962 212.7
[M+NH4]+ 545.10072 214.5
[M+K]+ 566.03006 209.2
[M+H-H2O]+ 510.06416 202.4
[M+HCOO]- 572.06510 210.0
[M+CH3COO]- 586.08075 245.7
[M+Na-2H]- 548.04157 201.9
[M]+ 527.06635 217.1
[M]- 527.06745 217.1
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.