CID 71662799

3-(4-methoxyphenyl)-4-(trifluoromethyl)-3h-1,2,3-oxadiazol-1-ium-5-olate

Structural Information

Molecular Formula
C10H8F3N2O3
SMILES
COC1=CC=C(C=C1)[N+]2=C(C(=O)ON2)C(F)(F)F
InChI
InChI=1S/C10H7F3N2O3/c1-17-7-4-2-6(3-5-7)15-8(10(11,12)13)9(16)18-14-15/h2-5H,1H3/p+1
InChIKey
KFMLXTCNLMVPRF-UHFFFAOYSA-O
Compound name
3-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-oxadiazol-3-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.0487 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.055976 149.8
[M+Na]+ 284.037918 160.9
[M-H]- 260.041424 150.9
[M+NH4]+ 279.082523 163.7
[M+K]+ 300.011858 152.6
[M+H-H2O]+ 244.045960 143.0
[M+HCOO]- 306.046901 166.9
[M+CH3COO]- 320.062551 182.6
[M+Na-2H]- 282.023366 157.5
[M]+ 261.04815142 147.5
[M]- 261.04924858 147.5
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.