CID 18795827

18614-66-9

Structural Information

Molecular Formula
C6H6N2O3
SMILES
CC1=C(C(=O)C=CN1)[N+](=O)[O-]
InChI
InChI=1S/C6H6N2O3/c1-4-6(8(10)11)5(9)2-3-7-4/h2-3H,1H3,(H,7,9)
InChIKey
SJIBWWCVKBIGAJ-UHFFFAOYSA-N
Compound name
2-methyl-3-nitro-1H-pyridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

154.03784 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.045116 125.3
[M+Na]+ 177.027058 134.5
[M-H]- 153.030564 127.2
[M+NH4]+ 172.071663 143.9
[M+K]+ 193.000998 128.4
[M+H-H2O]+ 137.035100 124.2
[M+HCOO]- 199.036041 149.7
[M+CH3COO]- 213.051691 166.6
[M+Na-2H]- 175.012506 134.4
[M]+ 154.03729142 123.1
[M]- 154.03838858 123.1
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

patents stripe