CID 385481

Nsc676717

Structural Information

Molecular Formula
C14H13N3O
SMILES
CCC1=NNC(=O)N1C2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C14H13N3O/c1-2-13-15-16-14(18)17(13)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3,(H,16,18)
InChIKey
LXESHGPHBZUTJS-UHFFFAOYSA-N
Compound name
3-ethyl-4-naphthalen-2-yl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.10587 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.11315 152.9
[M+Na]+ 262.09509 164.6
[M-H]- 238.09859 156.4
[M+NH4]+ 257.13969 169.0
[M+K]+ 278.06903 158.2
[M+H-H2O]+ 222.10313 144.1
[M+HCOO]- 284.10407 174.1
[M+CH3COO]- 298.11972 165.6
[M+Na-2H]- 260.08054 159.4
[M]+ 239.10532 154.5
[M]- 239.10642 154.5
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.