CID 5273089

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

Structural Information

Molecular Formula
C17H21N4O3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NO[N+](=N3)C
InChI
InChI=1S/C17H21N4O3/c1-11-8-14(17-18-21(4)24-20-17)9-12(2)16(11)22-7-5-6-15-10-13(3)19-23-15/h8-10H,5-7H2,1-4H3/q+1
InChIKey
XFJXRHPYMHNGDF-UHFFFAOYSA-N
Compound name
4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-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

329.16138 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.16866 179.0
[M+Na]+ 352.15060 190.4
[M-H]- 328.15410 186.8
[M+NH4]+ 347.19520 188.7
[M+K]+ 368.12454 182.7
[M+H-H2O]+ 312.15864 171.9
[M+HCOO]- 374.15958 199.3
[M+CH3COO]- 388.17523 203.2
[M+Na-2H]- 350.13605 182.7
[M]+ 329.16083 187.2
[M]- 329.16193 187.2
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.