CID 199182

Sydnone, 4-nitro-3-(o-tolyl)-

Structural Information

Molecular Formula
C9H8N3O4
SMILES
CC1=CC=CC=C1[N+]2=C(C(=O)ON2)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O4/c1-6-4-2-3-5-7(6)11-8(12(14)15)9(13)16-10-11/h2-5H,1H3/p+1
InChIKey
ZXGVQOFIHXZHTJ-UHFFFAOYSA-O
Compound name
3-(2-methylphenyl)-4-nitro-2H-oxadiazol-3-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

222.05148 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.05876 145.3
[M+Na]+ 245.04070 154.3
[M-H]- 221.04420 150.3
[M+NH4]+ 240.08530 159.4
[M+K]+ 261.01464 142.7
[M+H-H2O]+ 205.04874 144.9
[M+HCOO]- 267.04968 167.9
[M+CH3COO]- 281.06533 171.7
[M+Na-2H]- 243.02615 155.8
[M]+ 222.05093 143.5
[M]- 222.05203 143.5
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.