CID 44139655

Methyl (3s)-3,4-dihydro-1h-2-benzopyran-3-carboxylate

Structural Information

Molecular Formula
C11H12O3
SMILES
COC(=O)[C@@H]1CC2=CC=CC=C2CO1
InChI
InChI=1S/C11H12O3/c1-13-11(12)10-6-8-4-2-3-5-9(8)7-14-10/h2-5,10H,6-7H2,1H3/t10-/m0/s1
InChIKey
IUKJDSZBRPJUGP-JTQLQIEISA-N
Compound name
methyl (3S)-3,4-dihydro-1H-isochromene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.07864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 138.3
[M+Na]+ 215.06786 145.3
[M-H]- 191.07136 143.3
[M+NH4]+ 210.11246 157.6
[M+K]+ 231.04180 145.1
[M+H-H2O]+ 175.07590 132.3
[M+HCOO]- 237.07684 158.3
[M+CH3COO]- 251.09249 182.0
[M+Na-2H]- 213.05331 145.9
[M]+ 192.07809 138.8
[M]- 192.07919 138.8
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.