CID 70633

1074-98-2

Structural Information

Molecular Formula
C6H6N2O3
SMILES
CC1=C(C=C[N+](=C1)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H6N2O3/c1-5-4-7(9)3-2-6(5)8(10)11/h2-4H,1H3
InChIKey
SSOURMYKACOBIV-UHFFFAOYSA-N
Compound name
3-methyl-4-nitro-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

818
Patents

154.03784 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.04512 130.2
[M+Na]+ 177.02706 138.7
[M-H]- 153.03056 132.1
[M+NH4]+ 172.07166 148.0
[M+K]+ 193.00100 128.8
[M+H-H2O]+ 137.03510 133.6
[M+HCOO]- 199.03604 154.2
[M+CH3COO]- 213.05169 162.7
[M+Na-2H]- 175.01251 140.5
[M]+ 154.03729 126.7
[M]- 154.03839 126.7
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

patents stripe