CID 5383818

86017-93-8

Structural Information

Molecular Formula
C13H14O5
SMILES
COC1=CC=C(C=C1)/C=C(\CC(=O)O)/C(=O)OC
InChI
InChI=1S/C13H14O5/c1-17-11-5-3-9(4-6-11)7-10(8-12(14)15)13(16)18-2/h3-7H,8H2,1-2H3,(H,14,15)/b10-7+
InChIKey
JCZVRPGUXODGAO-JXMROGBWSA-N
Compound name
(E)-3-methoxycarbonyl-4-(4-methoxyphenyl)but-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

250.08412 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.09140 154.2
[M+Na]+ 273.07334 160.3
[M-H]- 249.07684 156.3
[M+NH4]+ 268.11794 170.4
[M+K]+ 289.04728 159.0
[M+H-H2O]+ 233.08138 147.9
[M+HCOO]- 295.08232 174.7
[M+CH3COO]- 309.09797 190.9
[M+Na-2H]- 271.05879 155.6
[M]+ 250.08357 157.2
[M]- 250.08467 157.2
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