CID 5180232

61885-21-0

Structural Information

Molecular Formula
C4H5N3O3
SMILES
CC1=C(C(=O)NN1)[N+](=O)[O-]
InChI
InChI=1S/C4H5N3O3/c1-2-3(7(9)10)4(8)6-5-2/h1H3,(H2,5,6,8)
InChIKey
KUWHDICGEHGNFM-UHFFFAOYSA-N
Compound name
5-methyl-4-nitro-1,2-dihydropyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

143.0331 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.04038 123.0
[M+Na]+ 166.02232 132.4
[M-H]- 142.02582 122.4
[M+NH4]+ 161.06692 141.7
[M+K]+ 181.99626 126.0
[M+H-H2O]+ 126.03036 121.7
[M+HCOO]- 188.03130 145.9
[M+CH3COO]- 202.04695 160.7
[M+Na-2H]- 164.00777 130.7
[M]+ 143.03255 119.1
[M]- 143.03365 119.1
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

No patent data available for this compound.