CID 3071781

Brn 5830009

Structural Information

Molecular Formula
C20H18ClNO4
SMILES
CC1=CC=C(C=C1)NC(C2C(=O)C=C(O2)C3=CC=C(C=C3)Cl)C(=O)OC
InChI
InChI=1S/C20H18ClNO4/c1-12-3-9-15(10-4-12)22-18(20(24)25-2)19-16(23)11-17(26-19)13-5-7-14(21)8-6-13/h3-11,18-19,22H,1-2H3
InChIKey
RROKTZQZGQCAKS-UHFFFAOYSA-N
Compound name
methyl 2-[5-(4-chlorophenyl)-3-oxofuran-2-yl]-2-(4-methylanilino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.09244 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.09972 187.6
[M+Na]+ 394.08166 195.1
[M-H]- 370.08516 198.4
[M+NH4]+ 389.12626 200.6
[M+K]+ 410.05560 191.2
[M+H-H2O]+ 354.08970 180.0
[M+HCOO]- 416.09064 205.3
[M+CH3COO]- 430.10629 217.3
[M+Na-2H]- 392.06711 186.8
[M]+ 371.09189 192.5
[M]- 371.09299 192.5
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.