CID 6435535

Crotonic acid, (3-oxo-4,5,6-trihydroxy-1-cyclohexen-2-yl)methyl ester

Structural Information

Molecular Formula
C11H14O6
SMILES
C/C=C/C(=O)OCC1=CC(C(C(C1=O)O)O)O
InChI
InChI=1S/C11H14O6/c1-2-3-8(13)17-5-6-4-7(12)10(15)11(16)9(6)14/h2-4,7,10-12,15-16H,5H2,1H3/b3-2+
InChIKey
PSJQCAMBOYBQEU-NSCUHMNNSA-N
Compound name
(3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

52
Patents

242.07904 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.08632 152.3
[M+Na]+ 265.06826 160.8
[M+NH4]+ 260.11286 156.5
[M+K]+ 281.04220 158.1
[M-H]- 241.07176 149.7
[M+Na-2H]- 263.05371 152.5
[M]+ 242.07849 152.1
[M]- 242.07959 152.1
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