CID 461458

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

Structural Information

Molecular Formula
C13H13ClN4O2
SMILES
CN1CN(N=C1)NC2=C(C(=O)C3C=CC=CC3C2=O)Cl
InChI
InChI=1S/C13H13ClN4O2/c1-17-6-15-18(7-17)16-11-10(14)12(19)8-4-2-3-5-9(8)13(11)20/h2-6,8-9,16H,7H2,1H3
InChIKey
NRJOXRQVLMAPDE-UHFFFAOYSA-N
Compound name
2-chloro-3-[(4-methyl-3H-1,2,4-triazol-2-yl)amino]-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.0727 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.07998 166.0
[M+Na]+ 315.06192 176.1
[M-H]- 291.06542 169.9
[M+NH4]+ 310.10652 181.0
[M+K]+ 331.03586 170.3
[M+H-H2O]+ 275.06996 157.3
[M+HCOO]- 337.07090 180.0
[M+CH3COO]- 351.08655 177.0
[M+Na-2H]- 313.04737 168.1
[M]+ 292.07215 166.2
[M]- 292.07325 166.2
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.