CID 305164

4-(4-ethoxycarbonylanilino)-4-oxobut-2-enoic acid

Structural Information

Molecular Formula
C13H13NO5
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)C=CC(=O)O
InChI
InChI=1S/C13H13NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-8H,2H2,1H3,(H,14,15)(H,16,17)
InChIKey
PGHXVUXXQIGFAM-UHFFFAOYSA-N
Compound name
4-(4-ethoxycarbonylanilino)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

263.07938 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08666 157.5
[M+Na]+ 286.06860 163.0
[M-H]- 262.07210 159.5
[M+NH4]+ 281.11320 172.7
[M+K]+ 302.04254 161.1
[M+H-H2O]+ 246.07664 150.7
[M+HCOO]- 308.07758 179.1
[M+CH3COO]- 322.09323 194.6
[M+Na-2H]- 284.05405 159.1
[M]+ 263.07883 158.8
[M]- 263.07993 158.8
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

patents stripe