CID 6448405

86867-11-0

Structural Information

Molecular Formula
C13H13NO5
SMILES
CCOC(=O)NC1=CC=C(C=C1)C(=O)/C=C/C(=O)O
InChI
InChI=1S/C13H13NO5/c1-2-19-13(18)14-10-5-3-9(4-6-10)11(15)7-8-12(16)17/h3-8H,2H2,1H3,(H,14,18)(H,16,17)/b8-7+
InChIKey
VXGYOBICIJPEIK-BQYQJAHWSA-N
Compound name
(E)-4-[4-(ethoxycarbonylamino)phenyl]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

263.07938 Da
Monoisotopic Mass

1.3
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

No literature data available for this compound.

Patent stripe

patents stripe