CID 12444745

Verbenalol

Structural Information

Molecular Formula
C11H14O5
SMILES
C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O
InChI
InChI=1S/C11H14O5/c1-5-3-7(12)9-6(10(13)15-2)4-16-11(14)8(5)9/h4-5,8-9,11,14H,3H2,1-2H3/t5-,8+,9-,11+/m0/s1
InChIKey
ICLHTGIHDLYEDX-PPZZJSARSA-N
Compound name
methyl (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-5-oxo-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

226.08412 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09140 145.8
[M+Na]+ 249.07334 154.0
[M-H]- 225.07684 149.9
[M+NH4]+ 244.11794 165.4
[M+K]+ 265.04728 153.6
[M+H-H2O]+ 209.08138 141.6
[M+HCOO]- 271.08232 163.9
[M+CH3COO]- 285.09797 187.2
[M+Na-2H]- 247.05879 147.9
[M]+ 226.08357 147.2
[M]- 226.08467 147.2
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.