CID 6478531

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

Structural Information

Molecular Formula
C19H13Cl2F2NO4
SMILES
C1=CC(=C(C=C1N(C/C=C/C2=C(C=C(C=C2)F)F)C(=O)CC(=O)C(=O)O)Cl)Cl
InChI
InChI=1S/C19H13Cl2F2NO4/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/h1-6,8-9H,7,10H2,(H,27,28)/b2-1+
InChIKey
LRMWUSRZJFKUOU-OWOJBTEDSA-N
Compound name
4-(3,4-dichloro-N-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]anilino)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.01898 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.02626 188.0
[M+Na]+ 450.00820 196.4
[M-H]- 426.01170 191.8
[M+NH4]+ 445.05280 199.0
[M+K]+ 465.98214 189.9
[M+H-H2O]+ 410.01624 180.2
[M+HCOO]- 472.01718 198.1
[M+CH3COO]- 486.03283 226.8
[M+Na-2H]- 447.99365 184.6
[M]+ 427.01843 192.1
[M]- 427.01953 192.1
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.