CID 1276704

138786-86-4

Structural Information

Molecular Formula
C5H5N3O4
SMILES
COC(=O)C1=C(C=NN1)[N+](=O)[O-]
InChI
InChI=1S/C5H5N3O4/c1-12-5(9)4-3(8(10)11)2-6-7-4/h2H,1H3,(H,6,7)
InChIKey
ARAFBUCGMOKZMI-UHFFFAOYSA-N
Compound name
methyl 4-nitro-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

679
Patents

171.028 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.035276 130.1
[M+Na]+ 194.017218 138.1
[M-H]- 170.020724 130.5
[M+NH4]+ 189.061823 147.9
[M+K]+ 209.991158 133.5
[M+H-H2O]+ 154.025260 128.0
[M+HCOO]- 216.026201 153.4
[M+CH3COO]- 230.041851 167.5
[M+Na-2H]- 192.002666 137.4
[M]+ 171.02745142 128.6
[M]- 171.02854858 128.6
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