CID 5292679

Einecs 239-872-4

Structural Information

Molecular Formula
C16H21NO3
SMILES
CCN(CC)CCC1=C(C2=C(C=C(C=C2)O)OC1=O)C
InChI
InChI=1S/C16H21NO3/c1-4-17(5-2)9-8-14-11(3)13-7-6-12(18)10-15(13)20-16(14)19/h6-7,10,18H,4-5,8-9H2,1-3H3
InChIKey
KKSGOOJPXBUJIA-UHFFFAOYSA-N
Compound name
3-[2-(diethylamino)ethyl]-7-hydroxy-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

285
Patents

275.15213 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.159406 164.0
[M+Na]+ 298.141348 172.6
[M-H]- 274.144854 169.7
[M+NH4]+ 293.185953 180.5
[M+K]+ 314.115288 170.9
[M+H-H2O]+ 258.149390 157.0
[M+HCOO]- 320.150331 186.0
[M+CH3COO]- 334.165981 205.8
[M+Na-2H]- 296.126796 168.8
[M]+ 275.15158142 169.7
[M]- 275.15267858 169.7
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