CID 339585

81450-31-9

Structural Information

Molecular Formula
C6H5ClN6O2
SMILES
CC1=NN=C2N1N=C(C(=C2[N+](=O)[O-])N)Cl
InChI
InChI=1S/C6H5ClN6O2/c1-2-9-10-6-4(13(14)15)3(8)5(7)11-12(2)6/h8H2,1H3
InChIKey
CXFKSGGFPHMUSK-UHFFFAOYSA-N
Compound name
6-chloro-3-methyl-8-nitro-[1,2,4]triazolo[4,3-b]pyridazin-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.01625 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.02353 142.2
[M+Na]+ 251.00547 154.5
[M-H]- 227.00897 142.7
[M+NH4]+ 246.05007 157.8
[M+K]+ 266.97941 146.4
[M+H-H2O]+ 211.01351 139.2
[M+HCOO]- 273.01445 161.1
[M+CH3COO]- 287.03010 184.5
[M+Na-2H]- 248.99092 151.6
[M]+ 228.01570 143.9
[M]- 228.01680 143.9
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.