CID 61056703

1-(1,3-dioxaindan-5-yl)-2-(4-methoxyphenyl)ethan-1-one

Structural Information

Molecular Formula
C16H14O4
SMILES
COC1=CC=C(C=C1)CC(=O)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C16H14O4/c1-18-13-5-2-11(3-6-13)8-14(17)12-4-7-15-16(9-12)20-10-19-15/h2-7,9H,8,10H2,1H3
InChIKey
GUOGPUXNMRBFJU-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

270.0892 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09648 159.2
[M+Na]+ 293.07842 167.2
[M-H]- 269.08192 168.4
[M+NH4]+ 288.12302 175.5
[M+K]+ 309.05236 166.6
[M+H-H2O]+ 253.08646 152.7
[M+HCOO]- 315.08740 180.3
[M+CH3COO]- 329.10305 196.7
[M+Na-2H]- 291.06387 164.6
[M]+ 270.08865 163.6
[M]- 270.08975 163.6
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

patents stripe