CID 373418

Nsc649678

Structural Information

Molecular Formula
C19H19NO4
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2OC)OC)CNC3=CC=CC=C3
InChI
InChI=1S/C19H19NO4/c1-12-14-9-10-16(22-2)18(23-3)17(14)24-19(21)15(12)11-20-13-7-5-4-6-8-13/h4-10,20H,11H2,1-3H3
InChIKey
KSKRCZZRJLZCFZ-UHFFFAOYSA-N
Compound name
3-(anilinomethyl)-7,8-dimethoxy-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.1314 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.138676 175.4
[M+Na]+ 348.120618 184.9
[M-H]- 324.124124 184.6
[M+NH4]+ 343.165223 189.4
[M+K]+ 364.094558 182.4
[M+H-H2O]+ 308.128660 166.5
[M+HCOO]- 370.129601 198.8
[M+CH3COO]- 384.145251 213.4
[M+Na-2H]- 346.106066 181.5
[M]+ 325.13085142 181.8
[M]- 325.13194858 181.8
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.