CID 378955

Nsc662479

Structural Information

Molecular Formula
C11H12O4
SMILES
C[C@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C
InChI
InChI=1S/C11H12O4/c1-5-6(2)15-9-4-7(12)3-8(13)10(9)11(5)14/h3-6,12-13H,1-2H3/t5-,6+/m0/s1
InChIKey
PWMYVWKBHAOUSW-NTSWFWBYSA-N
Compound name
(2R,3S)-5,7-dihydroxy-2,3-dimethyl-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.07356 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.080836 141.1
[M+Na]+ 231.062778 151.1
[M-H]- 207.066284 144.7
[M+NH4]+ 226.107383 159.5
[M+K]+ 247.036718 149.3
[M+H-H2O]+ 191.070820 136.2
[M+HCOO]- 253.071761 159.1
[M+CH3COO]- 267.087411 184.1
[M+Na-2H]- 229.048226 146.3
[M]+ 208.07301142 141.8
[M]- 208.07410858 141.8
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.