CID 15487106

Schembl237672

Structural Information

Molecular Formula
C18H26NO3
SMILES
CC[N+](C)(CC)CCC1=C(C2=C(C=C(C=C2)OC)OC1=O)C
InChI
InChI=1S/C18H26NO3/c1-6-19(4,7-2)11-10-16-13(3)15-9-8-14(21-5)12-17(15)22-18(16)20/h8-9,12H,6-7,10-11H2,1-5H3/q+1
InChIKey
IWAUXKQGXMTXLR-UHFFFAOYSA-N
Compound name
diethyl-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)ethyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

341
Patents

304.19125 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.198526 171.9
[M+Na]+ 327.180468 180.5
[M-H]- 303.183974 179.1
[M+NH4]+ 322.225073 188.0
[M+K]+ 343.154408 173.4
[M+H-H2O]+ 287.188510 167.7
[M+HCOO]- 349.189451 193.6
[M+CH3COO]- 363.205101 206.9
[M+Na-2H]- 325.165916 180.8
[M]+ 304.19070142 178.5
[M]- 304.19179858 178.5
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