CID 86579199

4-methoxy-6-[(1e,3e,5e)-6-(1h-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one

Structural Information

Molecular Formula
C16H15NO3
SMILES
COC1=CC(=O)OC(=C1)/C=C/C=C/C=C/C2=CC=CN2
InChI
InChI=1S/C16H15NO3/c1-19-15-11-14(20-16(18)12-15)9-5-3-2-4-7-13-8-6-10-17-13/h2-12,17H,1H3/b3-2+,7-4+,9-5+
InChIKey
IZWUWNRYBXSHNI-IXOJNAMPSA-N
Compound name
4-methoxy-6-[(1E,3E,5E)-6-(1H-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.1052 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.11248 161.7
[M+Na]+ 292.09442 170.2
[M-H]- 268.09792 166.5
[M+NH4]+ 287.13902 176.7
[M+K]+ 308.06836 165.1
[M+H-H2O]+ 252.10246 154.2
[M+HCOO]- 314.10340 183.9
[M+CH3COO]- 328.11905 191.4
[M+Na-2H]- 290.07987 165.0
[M]+ 269.10465 163.5
[M]- 269.10575 163.5
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

No patent data available for this compound.