CID 316287

Nsc243821

Structural Information

Molecular Formula
C4H5N3O3
SMILES
CC1=NNC(=O)C1[N+](=O)[O-]
InChI
InChI=1S/C4H5N3O3/c1-2-3(7(9)10)4(8)6-5-2/h3H,1H3,(H,6,8)
InChIKey
YGFAQFPBLUDUTD-UHFFFAOYSA-N
Compound name
3-methyl-4-nitro-1,4-dihydropyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

143.0331 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.04038 124.2
[M+Na]+ 166.02232 133.1
[M-H]- 142.02582 124.7
[M+NH4]+ 161.06692 143.5
[M+K]+ 181.99626 127.9
[M+H-H2O]+ 126.03036 122.8
[M+HCOO]- 188.03130 147.2
[M+CH3COO]- 202.04695 163.7
[M+Na-2H]- 164.00777 131.5
[M]+ 143.03255 120.8
[M]- 143.03365 120.8
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