CID 4064015

(5-cyano-2-(4-methoxy-phenyl)-6-oxo-cyclohex-1-enyl)-acetic acid

Structural Information

Molecular Formula
C16H15NO4
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C(CC2)C#N)CC(=O)O
InChI
InChI=1S/C16H15NO4/c1-21-12-5-2-10(3-6-12)13-7-4-11(9-17)16(20)14(13)8-15(18)19/h2-3,5-6,11H,4,7-8H2,1H3,(H,18,19)
InChIKey
SFIGDOPCEQCRPP-UHFFFAOYSA-N
Compound name
2-[5-cyano-2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

285.1001 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10738 164.2
[M+Na]+ 308.08932 175.7
[M+NH4]+ 303.13392 167.3
[M+K]+ 324.06326 167.0
[M-H]- 284.09282 159.1
[M+Na-2H]- 306.07477 166.8
[M]+ 285.09955 163.4
[M]- 285.10065 163.4
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