CID 51341867

292600-22-7

Structural Information

Molecular Formula
C8H8N2O4
SMILES
COC(=O)CC1=NC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O4/c1-14-8(11)4-6-2-3-7(5-9-6)10(12)13/h2-3,5H,4H2,1H3
InChIKey
HWAYALCUMDVEIK-UHFFFAOYSA-N
Compound name
methyl 2-(5-nitropyridin-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

196.0484 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.05568 137.7
[M+Na]+ 219.03762 145.2
[M-H]- 195.04112 140.4
[M+NH4]+ 214.08222 154.9
[M+K]+ 235.01156 140.6
[M+H-H2O]+ 179.04566 135.5
[M+HCOO]- 241.04660 162.2
[M+CH3COO]- 255.06225 176.5
[M+Na-2H]- 217.02307 145.8
[M]+ 196.04785 138.3
[M]- 196.04895 138.3
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