CID 2168687

(2e)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C12H11NO4
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O)OCC#N
InChI
InChI=1S/C12H11NO4/c1-16-11-8-9(3-5-12(14)15)2-4-10(11)17-7-6-13/h2-5,8H,7H2,1H3,(H,14,15)/b5-3+
InChIKey
OMDFXXAQWPQRQG-HWKANZROSA-N
Compound name
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.0688 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.076076 150.4
[M+Na]+ 256.058018 160.1
[M-H]- 232.061524 152.6
[M+NH4]+ 251.102623 166.0
[M+K]+ 272.031958 157.2
[M+H-H2O]+ 216.066060 138.0
[M+HCOO]- 278.067001 169.4
[M+CH3COO]- 292.082651 199.5
[M+Na-2H]- 254.043466 153.7
[M]+ 233.06825142 148.5
[M]- 233.06934858 148.5
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.