CID 5702914

1207172-73-3

Structural Information

Molecular Formula
C12H13NO4
SMILES
COC1=CC=C(C=C1)CNC(=O)/C=C/C(=O)O
InChI
InChI=1S/C12H13NO4/c1-17-10-4-2-9(3-5-10)8-13-11(14)6-7-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b7-6+
InChIKey
WPUCZNLYVFBPAH-VOTSOKGWSA-N
Compound name
(E)-4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

235.08446 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 151.3
[M+Na]+ 258.07368 157.3
[M-H]- 234.07718 153.4
[M+NH4]+ 253.11828 167.9
[M+K]+ 274.04762 155.1
[M+H-H2O]+ 218.08172 144.8
[M+HCOO]- 280.08266 173.9
[M+CH3COO]- 294.09831 189.9
[M+Na-2H]- 256.05913 154.6
[M]+ 235.08391 152.2
[M]- 235.08501 152.2
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