CID 50968

70070-10-9

Structural Information

Molecular Formula
C16H26NO3
SMILES
CC[N+](C)(CC)C1C2=CC(=C(C=C2CCO1)OC)OC
InChI
InChI=1S/C16H26NO3/c1-6-17(3,7-2)16-13-11-15(19-5)14(18-4)10-12(13)8-9-20-16/h10-11,16H,6-9H2,1-5H3/q+1
InChIKey
FHXOHXHTHUWLDY-UHFFFAOYSA-N
Compound name
(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.19125 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.19853 165.4
[M+Na]+ 303.18047 171.6
[M-H]- 279.18397 171.7
[M+NH4]+ 298.22507 182.0
[M+K]+ 319.15441 165.8
[M+H-H2O]+ 263.18851 161.4
[M+HCOO]- 325.18945 184.7
[M+CH3COO]- 339.20510 201.3
[M+Na-2H]- 301.16592 174.1
[M]+ 280.19070 168.7
[M]- 280.19180 168.7
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.