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

3
Patents

285.1001 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.107376 165.5
[M+Na]+ 308.089318 174.9
[M-H]- 284.092824 170.1
[M+NH4]+ 303.133923 179.0
[M+K]+ 324.063258 170.1
[M+H-H2O]+ 268.097360 152.3
[M+HCOO]- 330.098301 181.8
[M+CH3COO]- 344.113951 210.0
[M+Na-2H]- 306.074766 166.0
[M]+ 285.09955142 160.7
[M]- 285.10064858 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