CID 54687866

Nsc647422

Structural Information

Molecular Formula
C19H25NO4
SMILES
CCCCN(CC)CC(C1=C(C2=CC=CC=C2OC1=O)O)C(=O)C
InChI
InChI=1S/C19H25NO4/c1-4-6-11-20(5-2)12-15(13(3)21)17-18(22)14-9-7-8-10-16(14)24-19(17)23/h7-10,15,22H,4-6,11-12H2,1-3H3
InChIKey
STIKSPGDAMQEPX-UHFFFAOYSA-N
Compound name
3-[1-[butyl(ethyl)amino]-3-oxobutan-2-yl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.17834 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.18562 180.3
[M+Na]+ 354.16756 186.1
[M-H]- 330.17106 185.1
[M+NH4]+ 349.21216 193.6
[M+K]+ 370.14150 184.8
[M+H-H2O]+ 314.17560 172.5
[M+HCOO]- 376.17654 199.5
[M+CH3COO]- 390.19219 216.8
[M+Na-2H]- 352.15301 181.8
[M]+ 331.17779 186.0
[M]- 331.17889 186.0
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.