CID 113337

1h-pyrazol-5-ol, 3-methyl-4-nitro-1-(4-nitrophenyl)-, nitrate (ester)

Structural Information

Molecular Formula
C10H7N5O7
SMILES
CC1=NN(C(=C1[N+](=O)[O-])O[N+](=O)[O-])C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H7N5O7/c1-6-9(14(18)19)10(22-15(20)21)12(11-6)7-2-4-8(5-3-7)13(16)17/h2-5H,1H3
InChIKey
LQHMXUYVPJEXGQ-UHFFFAOYSA-N
Compound name
[5-methyl-4-nitro-2-(4-nitrophenyl)pyrazol-3-yl] nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.03455 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.04183 168.6
[M+Na]+ 332.02377 173.2
[M-H]- 308.02727 173.6
[M+NH4]+ 327.06837 178.1
[M+K]+ 347.99771 159.8
[M+H-H2O]+ 292.03181 172.2
[M+HCOO]- 354.03275 192.3
[M+CH3COO]- 368.04840 189.7
[M+Na-2H]- 330.00922 178.8
[M]+ 309.03400 164.8
[M]- 309.03510 164.8
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

No patent data available for this compound.