CID 71479739

3-methyl-4-(trifluoromethyl)-sydnone

Structural Information

Molecular Formula
C4H4F3N2O2
SMILES
C[N+]1=C(C(=O)ON1)C(F)(F)F
InChI
InChI=1S/C4H3F3N2O2/c1-9-2(4(5,6)7)3(10)11-8-9/h1H3/p+1
InChIKey
JMNOWUJVBPDIPD-UHFFFAOYSA-O
Compound name
3-methyl-4-(trifluoromethyl)-2H-oxadiazol-3-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

169.02249 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.02977 123.2
[M+Na]+ 192.01171 134.9
[M-H]- 168.01521 121.1
[M+NH4]+ 187.05631 141.1
[M+K]+ 207.98565 128.4
[M+H-H2O]+ 152.01975 118.2
[M+HCOO]- 214.02069 140.8
[M+CH3COO]- 228.03634 165.6
[M+Na-2H]- 189.99716 132.6
[M]+ 169.02194 119.2
[M]- 169.02304 119.2
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.