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]+ 248.07782 150.2
[M+Na]+ 270.05976 158.9
[M-H]- 246.06326 154.3
[M+NH4]+ 265.10436 164.0
[M+K]+ 286.03370 151.2
[M+H-H2O]+ 230.06780 145.5
[M+HCOO]- 292.06874 175.3
[M+CH3COO]- 306.08439 187.3
[M+Na-2H]- 268.04521 158.3
[M]+ 247.06999 148.8
[M]- 247.07109 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.