CID 42436

2h-1-benzopyran, 3-acetyl-5-methoxy-

Structural Information

Molecular Formula
C12H12O3
SMILES
CC(=O)C1=CC2=C(C=CC=C2OC)OC1
InChI
InChI=1S/C12H12O3/c1-8(13)9-6-10-11(14-2)4-3-5-12(10)15-7-9/h3-6H,7H2,1-2H3
InChIKey
PHHYREOGDIICJT-UHFFFAOYSA-N
Compound name
1-(5-methoxy-2H-chromen-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.07864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.085916 141.1
[M+Na]+ 227.067858 149.5
[M-H]- 203.071364 146.6
[M+NH4]+ 222.112463 160.2
[M+K]+ 243.041798 148.9
[M+H-H2O]+ 187.075900 135.1
[M+HCOO]- 249.076841 162.1
[M+CH3COO]- 263.092491 186.6
[M+Na-2H]- 225.053306 148.4
[M]+ 204.07809142 143.9
[M]- 204.07918858 143.9
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.