CID 9571940

Nsc675221

Structural Information

Molecular Formula
C10H9N5O3
SMILES
CC1=NNC(=O)N1/N=C/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H9N5O3/c1-7-12-13-10(16)14(7)11-6-8-2-4-9(5-3-8)15(17)18/h2-6H,1H3,(H,13,16)/b11-6+
InChIKey
MNEGBOAJBKZJJY-IZZDOVSWSA-N
Compound name
3-methyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.07054 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.077816 150.2
[M+Na]+ 270.059758 158.9
[M-H]- 246.063264 154.3
[M+NH4]+ 265.104363 164.0
[M+K]+ 286.033698 151.2
[M+H-H2O]+ 230.067800 145.5
[M+HCOO]- 292.068741 175.3
[M+CH3COO]- 306.084391 187.3
[M+Na-2H]- 268.045206 158.3
[M]+ 247.06999142 148.8
[M]- 247.07108858 148.8
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.