CID 4089999

72791-61-8

Structural Information

Molecular Formula
C11H9NO4
SMILES
COC1=C(C=CC(=C1)C=C(C#N)C(=O)O)O
InChI
InChI=1S/C11H9NO4/c1-16-10-5-7(2-3-9(10)13)4-8(6-12)11(14)15/h2-5,13H,1H3,(H,14,15)
InChIKey
VBHMEVXDNSXEME-UHFFFAOYSA-N
Compound name
2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

219.05316 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.060436 149.2
[M+Na]+ 242.042378 158.6
[M-H]- 218.045884 150.4
[M+NH4]+ 237.086983 164.5
[M+K]+ 258.016318 155.7
[M+H-H2O]+ 202.050420 137.2
[M+HCOO]- 264.051361 166.1
[M+CH3COO]- 278.067011 195.4
[M+Na-2H]- 240.027826 151.1
[M]+ 219.05261142 144.6
[M]- 219.05370858 144.6
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.