CID 461456

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

Structural Information

Molecular Formula
C12H9ClN4O2
SMILES
C1=CC2C(C=C1)C(=O)C(=C(C2=O)NC3=NC=NN3)Cl
InChI
InChI=1S/C12H9ClN4O2/c13-8-9(16-12-14-5-15-17-12)11(19)7-4-2-1-3-6(7)10(8)18/h1-7H,(H2,14,15,16,17)
InChIKey
PUMJFVQCMFCMKP-UHFFFAOYSA-N
Compound name
2-chloro-3-(1H-1,2,4-triazol-5-ylamino)-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.0414 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.04868 159.5
[M+Na]+ 299.03062 169.7
[M-H]- 275.03412 162.2
[M+NH4]+ 294.07522 174.3
[M+K]+ 315.00456 163.1
[M+H-H2O]+ 259.03866 151.0
[M+HCOO]- 321.03960 173.8
[M+CH3COO]- 335.05525 170.6
[M+Na-2H]- 297.01607 163.5
[M]+ 276.04085 158.6
[M]- 276.04195 158.6
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.