CID 93969

Benzoic acid, 4-[1-[[(2,4-dichlorophenyl)amino]carbonyl]-3,3-dimethyl-2-oxobutoxy]-

Structural Information

Molecular Formula
C20H19Cl2NO5
SMILES
CC(C)(C)C(=O)C(C(=O)NC1=C(C=C(C=C1)Cl)Cl)OC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C20H19Cl2NO5/c1-20(2,3)17(24)16(28-13-7-4-11(5-8-13)19(26)27)18(25)23-15-9-6-12(21)10-14(15)22/h4-10,16H,1-3H3,(H,23,25)(H,26,27)
InChIKey
SJDRWLQBNZCZBG-UHFFFAOYSA-N
Compound name
4-[1-(2,4-dichloroanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

25
Patents

423.06403 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.07131 190.3
[M+Na]+ 446.05325 196.7
[M-H]- 422.05675 195.6
[M+NH4]+ 441.09785 200.8
[M+K]+ 462.02719 192.2
[M+H-H2O]+ 406.06129 184.9
[M+HCOO]- 468.06223 199.2
[M+CH3COO]- 482.07788 224.3
[M+Na-2H]- 444.03870 189.2
[M]+ 423.06348 196.3
[M]- 423.06458 196.3
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

patents stripe