CID 135568349

(z)-3-cyclopropylamino-2-(2,4-dichloro-5-fluoro-benzoyl)-acrylic acid ethyl ester

Structural Information

Molecular Formula
C15H14Cl2FNO3
SMILES
CCOC(=O)/C(=C(/C1=CC(=C(C=C1Cl)Cl)F)\O)/C=NC2CC2
InChI
InChI=1S/C15H14Cl2FNO3/c1-2-22-15(21)10(7-19-8-3-4-8)14(20)9-5-13(18)12(17)6-11(9)16/h5-8,20H,2-4H2,1H3/b14-10-,19-7?
InChIKey
ARMCOAAVDPXPRM-HQGYWOFESA-N
Compound name
ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluorophenyl)-3-hydroxyprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.03348 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.04076 164.3
[M+Na]+ 368.02270 173.5
[M-H]- 344.02620 169.7
[M+NH4]+ 363.06730 174.4
[M+K]+ 383.99664 166.7
[M+H-H2O]+ 328.03074 158.4
[M+HCOO]- 390.03168 176.6
[M+CH3COO]- 404.04733 213.0
[M+Na-2H]- 366.00815 163.6
[M]+ 345.03293 170.3
[M]- 345.03403 170.3
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

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