CID 720879

(2e)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

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)/b8-4+
InChIKey
VBHMEVXDNSXEME-XBXARRHUSA-N
Compound name
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

53
Patents

219.05316 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.06044 149.2
[M+Na]+ 242.04238 158.6
[M-H]- 218.04588 150.4
[M+NH4]+ 237.08698 164.5
[M+K]+ 258.01632 155.7
[M+H-H2O]+ 202.05042 137.2
[M+HCOO]- 264.05136 166.1
[M+CH3COO]- 278.06701 195.4
[M+Na-2H]- 240.02783 151.1
[M]+ 219.05261 144.6
[M]- 219.05371 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

literature stripe

Patent stripe

patents stripe