CID 9926143

Chembl332154

Structural Information

Molecular Formula
C18H18N2O2
SMILES
C1=CC=C(C=C1)NCCNCC2=CC3=C(C=C2)C=CC(=O)O3
InChI
InChI=1S/C18H18N2O2/c21-18-9-8-15-7-6-14(12-17(15)22-18)13-19-10-11-20-16-4-2-1-3-5-16/h1-9,12,19-20H,10-11,13H2
InChIKey
RNNKCHJUBXFBQB-UHFFFAOYSA-N
Compound name
7-[(2-anilinoethylamino)methyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

294.13684 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.14412 166.5
[M+Na]+ 317.12606 173.2
[M-H]- 293.12956 174.5
[M+NH4]+ 312.17066 180.6
[M+K]+ 333.10000 169.2
[M+H-H2O]+ 277.13410 157.5
[M+HCOO]- 339.13504 191.0
[M+CH3COO]- 353.15069 178.1
[M+Na-2H]- 315.11151 175.8
[M]+ 294.13629 167.8
[M]- 294.13739 167.8
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.