CID 49768284

(z)-4-[3-hydroxy-4-(3-methylphenoxy)carbonyl-anilino]-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C18H15NO6
SMILES
CC1=CC(=CC=C1)OC(=O)C2=C(C=C(C=C2)NC(=O)/C=C\C(=O)O)O
InChI
InChI=1S/C18H15NO6/c1-11-3-2-4-13(9-11)25-18(24)14-6-5-12(10-15(14)20)19-16(21)7-8-17(22)23/h2-10,20H,1H3,(H,19,21)(H,22,23)/b8-7-
InChIKey
VVCTYILUMUBXBX-FPLPWBNLSA-N
Compound name
(Z)-4-[3-hydroxy-4-(3-methylphenoxy)carbonylanilino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.08994 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.09722 176.3
[M+Na]+ 364.07916 181.8
[M-H]- 340.08266 180.5
[M+NH4]+ 359.12376 187.5
[M+K]+ 380.05310 178.7
[M+H-H2O]+ 324.08720 168.3
[M+HCOO]- 386.08814 196.3
[M+CH3COO]- 400.10379 208.4
[M+Na-2H]- 362.06461 176.3
[M]+ 341.08939 177.2
[M]- 341.09049 177.2
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.