CID 112693

63549-42-8

Structural Information

Molecular Formula
C10H7N5O6
SMILES
CC1=NN(C(=O)C1=NO[N+](=O)[O-])C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H7N5O6/c1-6-9(12-21-15(19)20)10(16)13(11-6)7-2-4-8(5-3-7)14(17)18/h2-5H,1H3
InChIKey
XRGPGOJFVLGCGD-UHFFFAOYSA-N
Compound name
[[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.03964 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.04692 160.6
[M+Na]+ 316.02886 166.9
[M-H]- 292.03236 167.0
[M+NH4]+ 311.07346 172.8
[M+K]+ 332.00280 157.3
[M+H-H2O]+ 276.03690 160.4
[M+HCOO]- 338.03784 186.9
[M+CH3COO]- 352.05349 192.9
[M+Na-2H]- 314.01431 169.7
[M]+ 293.03909 158.7
[M]- 293.04019 158.7
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.