CID 53355894

Palmyrrolinone

Structural Information

Molecular Formula
C12H15NO4
SMILES
C[C@H]1C=CC(=O)N1C(=O)/C=C(\C=C\CO)/OC
InChI
InChI=1S/C12H15NO4/c1-9-5-6-11(15)13(9)12(16)8-10(17-2)4-3-7-14/h3-6,8-9,14H,7H2,1-2H3/b4-3+,10-8+/t9-/m0/s1
InChIKey
VHHVNQCXHWHJGF-VVQVOPMGSA-N
Compound name
(2S)-1-[(2E,4E)-6-hydroxy-3-methoxyhexa-2,4-dienoyl]-2-methyl-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

237.10011 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10739 153.5
[M+Na]+ 260.08933 160.5
[M-H]- 236.09283 154.3
[M+NH4]+ 255.13393 171.1
[M+K]+ 276.06327 158.0
[M+H-H2O]+ 220.09737 147.5
[M+HCOO]- 282.09831 173.2
[M+CH3COO]- 296.11396 187.6
[M+Na-2H]- 258.07478 152.7
[M]+ 237.09956 154.6
[M]- 237.10066 154.6
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

patents stripe