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]+ 262.05598 149.8
[M+Na]+ 284.03792 160.9
[M-H]- 260.04142 150.9
[M+NH4]+ 279.08252 163.7
[M+K]+ 300.01186 152.6
[M+H-H2O]+ 244.04596 143.0
[M+HCOO]- 306.04690 166.9
[M+CH3COO]- 320.06255 182.6
[M+Na-2H]- 282.02337 157.5
[M]+ 261.04815 147.5
[M]- 261.04925 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.