CID 177382

Anserinone b

Structural Information

Molecular Formula
C11H14O4
SMILES
CC1=C(C(=O)C(=CC1=O)OC)C[C@H](C)O
InChI
InChI=1S/C11H14O4/c1-6(12)4-8-7(2)9(13)5-10(15-3)11(8)14/h5-6,12H,4H2,1-3H3/t6-/m0/s1
InChIKey
UDHYZSNFKHIRSC-LURJTMIESA-N
Compound name
3-[(2S)-2-hydroxypropyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

210.0892 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.09648 141.9
[M+Na]+ 233.07842 150.9
[M-H]- 209.08192 145.0
[M+NH4]+ 228.12302 160.8
[M+K]+ 249.05236 149.4
[M+H-H2O]+ 193.08646 136.8
[M+HCOO]- 255.08740 163.1
[M+CH3COO]- 269.10305 187.2
[M+Na-2H]- 231.06387 143.9
[M]+ 210.08865 144.6
[M]- 210.08975 144.6
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

No patent data available for this compound.