CID 43413

60722-22-7

Structural Information

Molecular Formula
C12H10O6
SMILES
CC(=O)OC1=C[C@H]2[C@H](C=C1)C(=O)C=C(O2)C(=O)O
InChI
InChI=1S/C12H10O6/c1-6(13)17-7-2-3-8-9(14)5-11(12(15)16)18-10(8)4-7/h2-5,8,10H,1H3,(H,15,16)/t8-,10+/m1/s1
InChIKey
TYVWJXPAUKXIDJ-SCZZXKLOSA-N
Compound name
(4aS,8aS)-7-acetyloxy-4-oxo-4a,8a-dihydrochromene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.04774 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05502 148.1
[M+Na]+ 273.03696 155.9
[M-H]- 249.04046 152.3
[M+NH4]+ 268.08156 164.3
[M+K]+ 289.01090 155.9
[M+H-H2O]+ 233.04500 142.3
[M+HCOO]- 295.04594 166.1
[M+CH3COO]- 309.06159 191.2
[M+Na-2H]- 271.02241 152.5
[M]+ 250.04719 150.4
[M]- 250.04829 150.4
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

No patent data available for this compound.