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

49
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

No literature data available for this compound.

Patent stripe

patents stripe