CID 42435

57543-56-3

Structural Information

Molecular Formula
C12H12O3
SMILES
CC(=O)C1=CC2=C(C=CC(=C2)OC)OC1
InChI
InChI=1S/C12H12O3/c1-8(13)10-5-9-6-11(14-2)3-4-12(9)15-7-10/h3-6H,7H2,1-2H3
InChIKey
BEOYIJRGYVVEHY-UHFFFAOYSA-N
Compound name
1-(6-methoxy-2H-chromen-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

204.07864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.08592 141.1
[M+Na]+ 227.06786 149.5
[M-H]- 203.07136 146.6
[M+NH4]+ 222.11246 160.2
[M+K]+ 243.04180 148.9
[M+H-H2O]+ 187.07590 135.1
[M+HCOO]- 249.07684 162.1
[M+CH3COO]- 263.09249 186.6
[M+Na-2H]- 225.05331 148.4
[M]+ 204.07809 143.9
[M]- 204.07919 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

literature stripe

Patent stripe

patents stripe