CID 3597812

3-ethoxy-4-nitro-1h-pyrazole

Structural Information

Molecular Formula
C5H7N3O3
SMILES
CCOC1=C(C=NN1)[N+](=O)[O-]
InChI
InChI=1S/C5H7N3O3/c1-2-11-5-4(8(9)10)3-6-7-5/h3H,2H2,1H3,(H,6,7)
InChIKey
PFGDUBXKJBQGRB-UHFFFAOYSA-N
Compound name
5-ethoxy-4-nitro-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

157.04874 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.05602 128.2
[M+Na]+ 180.03796 136.4
[M-H]- 156.04146 128.5
[M+NH4]+ 175.08256 146.8
[M+K]+ 196.01190 131.4
[M+H-H2O]+ 140.04600 126.2
[M+HCOO]- 202.04694 152.2
[M+CH3COO]- 216.06259 166.4
[M+Na-2H]- 178.02341 136.6
[M]+ 157.04819 126.9
[M]- 157.04929 126.9
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