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 165.5
[M+Na]+ 308.08932 174.9
[M-H]- 284.09282 170.1
[M+NH4]+ 303.13392 179.0
[M+K]+ 324.06326 170.1
[M+H-H2O]+ 268.09736 152.3
[M+HCOO]- 330.09830 181.8
[M+CH3COO]- 344.11395 210.0
[M+Na-2H]- 306.07477 166.0
[M]+ 285.09955 160.7
[M]- 285.10065 160.7
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