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]+ 193.085916 138.3
[M+Na]+ 215.067858 145.3
[M-H]- 191.071364 143.3
[M+NH4]+ 210.112463 157.6
[M+K]+ 231.041798 145.1
[M+H-H2O]+ 175.075900 132.3
[M+HCOO]- 237.076841 158.3
[M+CH3COO]- 251.092491 182.0
[M+Na-2H]- 213.053306 145.9
[M]+ 192.07809142 138.8
[M]- 192.07918858 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.