CID 208338

32002-30-5

Structural Information

Molecular Formula
C6H5N5O2
SMILES
CC1=C(C(=O)C2=NN=CN2N1)N=O
InChI
InChI=1S/C6H5N5O2/c1-3-4(10-13)5(12)6-8-7-2-11(6)9-3/h2,9H,1H3
InChIKey
IQYADAQFXZFGSA-UHFFFAOYSA-N
Compound name
6-methyl-7-nitroso-5H-[1,2,4]triazolo[4,3-b]pyridazin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.04433 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.05161 132.5
[M+Na]+ 202.03355 146.0
[M-H]- 178.03705 133.5
[M+NH4]+ 197.07815 150.3
[M+K]+ 218.00749 142.9
[M+H-H2O]+ 162.04159 124.4
[M+HCOO]- 224.04253 156.6
[M+CH3COO]- 238.05818 181.6
[M+Na-2H]- 200.01900 141.9
[M]+ 179.04378 136.2
[M]- 179.04488 136.2
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.