CID 8931830

Chembl355539

Structural Information

Molecular Formula
C13H15NO3
SMILES
CN(C)CC1=CC(=O)OC2=C1C=CC(=C2)OC
InChI
InChI=1S/C13H15NO3/c1-14(2)8-9-6-13(15)17-12-7-10(16-3)4-5-11(9)12/h4-7H,8H2,1-3H3
InChIKey
LXMHUJTYIQLCAN-UHFFFAOYSA-N
Compound name
4-[(dimethylamino)methyl]-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

233.1052 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11248 149.2
[M+Na]+ 256.09442 158.7
[M-H]- 232.09792 156.6
[M+NH4]+ 251.13902 167.9
[M+K]+ 272.06836 158.5
[M+H-H2O]+ 216.10246 142.4
[M+HCOO]- 278.10340 173.8
[M+CH3COO]- 292.11905 198.0
[M+Na-2H]- 254.07987 156.9
[M]+ 233.10465 155.3
[M]- 233.10575 155.3
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.