CID 504933

4-[3,4-dichloro-n-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C19H15Cl2F2NO4
SMILES
C1=CC(=C(C=C1N(CCCC2=C(C=C(C=C2)F)F)C(=O)CC(=O)C(=O)O)Cl)Cl
InChI
InChI=1S/C19H15Cl2F2NO4/c20-14-6-5-13(9-15(14)21)24(18(26)10-17(25)19(27)28)7-1-2-11-3-4-12(22)8-16(11)23/h3-6,8-9H,1-2,7,10H2,(H,27,28)
InChIKey
UZTNKXYUGBSWGW-UHFFFAOYSA-N
Compound name
4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.0346 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.04188 188.8
[M+Na]+ 452.02382 196.8
[M-H]- 428.02732 192.5
[M+NH4]+ 447.06842 199.8
[M+K]+ 467.99776 190.9
[M+H-H2O]+ 412.03186 180.9
[M+HCOO]- 474.03280 198.7
[M+CH3COO]- 488.04845 228.1
[M+Na-2H]- 450.00927 185.4
[M]+ 429.03405 193.7
[M]- 429.03515 193.7
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.