CID 112506

Einecs 263-631-2

Structural Information

Molecular Formula
C21H21Cl2NO5
SMILES
CC(C)(C)C(=O)C(C(=O)NC1=C(C=C(C=C1)Cl)Cl)OC2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C21H21Cl2NO5/c1-21(2,3)18(25)17(19(26)24-16-10-7-13(22)11-15(16)23)29-14-8-5-12(6-9-14)20(27)28-4/h5-11,17H,1-4H3,(H,24,26)
InChIKey
PCTGLIYVNCBXCA-UHFFFAOYSA-N
Compound name
methyl 4-[1-(2,4-dichloroanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

437.07968 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.08696 195.2
[M+Na]+ 460.06890 201.8
[M-H]- 436.07240 201.7
[M+NH4]+ 455.11350 206.0
[M+K]+ 476.04284 197.7
[M+H-H2O]+ 420.07694 189.2
[M+HCOO]- 482.07788 205.3
[M+CH3COO]- 496.09353 228.7
[M+Na-2H]- 458.05435 194.0
[M]+ 437.07913 203.3
[M]- 437.08023 203.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe