CID 461467

2-chloro-3-[(3-ethyl-1,2,4-triazol-1-yl)amino]-4a,8a-dihydronaphthalene-1,4-dione

Structural Information

Molecular Formula
C14H13ClN4O2
SMILES
CCC1=NN(C=N1)NC2=C(C(=O)C3C=CC=CC3C2=O)Cl
InChI
InChI=1S/C14H13ClN4O2/c1-2-10-16-7-19(17-10)18-12-11(15)13(20)8-5-3-4-6-9(8)14(12)21/h3-9,18H,2H2,1H3
InChIKey
GJTWKDWZAMYZNR-UHFFFAOYSA-N
Compound name
2-chloro-3-[(3-ethyl-1,2,4-triazol-1-yl)amino]-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0727 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07998 169.1
[M+Na]+ 327.06192 179.7
[M-H]- 303.06542 173.1
[M+NH4]+ 322.10652 183.7
[M+K]+ 343.03586 173.4
[M+H-H2O]+ 287.06996 160.1
[M+HCOO]- 349.07090 184.1
[M+CH3COO]- 363.08655 180.2
[M+Na-2H]- 325.04737 171.6
[M]+ 304.07215 171.0
[M]- 304.07325 171.0
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.