CID 87489075

Schembl3175714

Structural Information

Molecular Formula
C17H24NO3
SMILES
CC[N+](C)(CC)CCC1=C(C2=C(C=C(C=C2)O)OC1=O)C
InChI
InChI=1S/C17H23NO3/c1-5-18(4,6-2)10-9-15-12(3)14-8-7-13(19)11-16(14)21-17(15)20/h7-8,11H,5-6,9-10H2,1-4H3/p+1
InChIKey
JGXGFWUTRXWEJX-UHFFFAOYSA-O
Compound name
diethyl-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)ethyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

290.17563 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.18291 167.3
[M+Na]+ 313.16485 175.8
[M-H]- 289.16835 173.2
[M+NH4]+ 308.20945 183.2
[M+K]+ 329.13879 168.0
[M+H-H2O]+ 273.17289 163.5
[M+HCOO]- 335.17383 187.8
[M+CH3COO]- 349.18948 201.3
[M+Na-2H]- 311.15030 176.2
[M]+ 290.17508 171.6
[M]- 290.17618 171.6
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