CID 113406

3h-pyrazol-3-one, 2,4-dihydro-5-methyl-4-nitro-2-(4-nitrophenyl)-, ion(1-), sodium

Structural Information

Molecular Formula
C10H8N4O5
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H8N4O5/c1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h2-5,11H,1H3
InChIKey
JROWKMSMOKJXDW-UHFFFAOYSA-N
Compound name
5-methyl-4-nitro-2-(4-nitrophenyl)-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

31
Patents

264.04947 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.05675 154.6
[M+Na]+ 287.03869 162.1
[M-H]- 263.04219 158.9
[M+NH4]+ 282.08329 167.4
[M+K]+ 303.01263 150.7
[M+H-H2O]+ 247.04673 155.6
[M+HCOO]- 309.04767 178.4
[M+CH3COO]- 323.06332 182.2
[M+Na-2H]- 285.02414 162.8
[M]+ 264.04892 151.0
[M]- 264.05002 151.0
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