CID 85782015

Ns00117019

Structural Information

Molecular Formula
C15H19NO3
SMILES
CCCCNCC1=CC(=O)OC2=C1C=CC(=C2)OC
InChI
InChI=1S/C15H19NO3/c1-3-4-7-16-10-11-8-15(17)19-14-9-12(18-2)5-6-13(11)14/h5-6,8-9,16H,3-4,7,10H2,1-2H3
InChIKey
AHKHKMDMRHPLNJ-UHFFFAOYSA-N
Compound name
4-(butylaminomethyl)-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

261.1365 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.143776 158.8
[M+Na]+ 284.125718 167.2
[M-H]- 260.129224 164.2
[M+NH4]+ 279.170323 175.6
[M+K]+ 300.099658 165.1
[M+H-H2O]+ 244.133760 151.6
[M+HCOO]- 306.134701 182.2
[M+CH3COO]- 320.150351 200.7
[M+Na-2H]- 282.111166 166.1
[M]+ 261.13595142 164.3
[M]- 261.13704858 164.3
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

No patent data available for this compound.