CID 461457

3-chloro-2-(1h-1,2,4-triazol-4-ylamino)-4a,8a-dihydronaphthalene-1,4-dione

Structural Information

Molecular Formula
C12H10ClN4O2
SMILES
C1=CC2C(C=C1)C(=O)C(=C(C2=O)N[N+]3=CNN=C3)Cl
InChI
InChI=1S/C12H9ClN4O2/c13-9-10(16-17-5-14-15-6-17)12(19)8-4-2-1-3-7(8)11(9)18/h1-8H,(H,16,18)/p+1
InChIKey
NWTLZKNMNXMLNE-UHFFFAOYSA-O
Compound name
2-chloro-3-(1H-1,2,4-triazol-4-ium-4-ylamino)-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.04922 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.05650 160.1
[M+Na]+ 300.03844 169.7
[M-H]- 276.04194 162.9
[M+NH4]+ 295.08304 174.4
[M+K]+ 316.01238 157.8
[M+H-H2O]+ 260.04648 154.3
[M+HCOO]- 322.04742 173.9
[M+CH3COO]- 336.06307 188.7
[M+Na-2H]- 298.02389 166.7
[M]+ 277.04867 157.8
[M]- 277.04977 157.8
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.