CID 188234

Schembl509396

Structural Information

Molecular Formula
C11H14O6
SMILES
CC1C(C(C(=CO1)C(=O)OC)CC(=O)O)C=O
InChI
InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2/h4-8H,3H2,1-2H3,(H,13,14)
InChIKey
MQFAJBBHEYTHKF-UHFFFAOYSA-N
Compound name
2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

326
Patents

242.07904 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.08632 148.9
[M+Na]+ 265.06826 155.9
[M-H]- 241.07176 152.0
[M+NH4]+ 260.11286 164.6
[M+K]+ 281.04220 156.5
[M+H-H2O]+ 225.07630 143.3
[M+HCOO]- 287.07724 167.5
[M+CH3COO]- 301.09289 190.4
[M+Na-2H]- 263.05371 150.6
[M]+ 242.07849 152.0
[M]- 242.07959 152.0
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