CID 5273091

1,2,3,5-oxatriazolium, 4-[3,5-dimethyl-4-[3-(5-methyl-2-furanyl)propoxy]phenyl]-2-methyl-

Structural Information

Molecular Formula
C18H22N3O3
SMILES
CC1=CC=C(O1)CCCOC2=C(C=C(C=C2C)C3=NO[N+](=N3)C)C
InChI
InChI=1S/C18H22N3O3/c1-12-10-15(18-19-21(4)24-20-18)11-13(2)17(12)22-9-5-6-16-8-7-14(3)23-16/h7-8,10-11H,5-6,9H2,1-4H3/q+1
InChIKey
DZXCZGFFAKVHEG-UHFFFAOYSA-N
Compound name
4-[3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]phenyl]-2-methyl-1,2,3,5-oxatriazol-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.1661 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17338 179.5
[M+Na]+ 351.15532 190.5
[M-H]- 327.15882 188.6
[M+NH4]+ 346.19992 190.7
[M+K]+ 367.12926 183.0
[M+H-H2O]+ 311.16336 173.2
[M+HCOO]- 373.16430 201.0
[M+CH3COO]- 387.17995 203.3
[M+Na-2H]- 349.14077 183.0
[M]+ 328.16555 187.7
[M]- 328.16665 187.7
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.