CID 3069072

(r,s)-3-hydroxy-1-(3-hydroxy-4-methoxybenzoyl)-2-pyrrolidinone

Structural Information

Molecular Formula
C12H13NO5
SMILES
COC1=C(C=C(C=C1)C(=O)N2CCC(C2=O)O)O
InChI
InChI=1S/C12H13NO5/c1-18-10-3-2-7(6-9(10)15)11(16)13-5-4-8(14)12(13)17/h2-3,6,8,14-15H,4-5H2,1H3
InChIKey
VUOZPAGAAMBEGM-UHFFFAOYSA-N
Compound name
3-hydroxy-1-(3-hydroxy-4-methoxybenzoyl)pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

251.07938 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.08666 152.6
[M+Na]+ 274.06860 160.6
[M-H]- 250.07210 156.0
[M+NH4]+ 269.11320 169.0
[M+K]+ 290.04254 158.1
[M+H-H2O]+ 234.07664 146.2
[M+HCOO]- 296.07758 171.6
[M+CH3COO]- 310.09323 188.1
[M+Na-2H]- 272.05405 152.7
[M]+ 251.07883 152.4
[M]- 251.07993 152.4
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