CID 135489805

Nsc678396

Structural Information

Molecular Formula
C12H9N3O
SMILES
C1=CC=C2C=C(C=CC2=C1)C3=NNC(=O)N3
InChI
InChI=1S/C12H9N3O/c16-12-13-11(14-15-12)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,13,14,15,16)
InChIKey
WLTSTVVKCGAHLO-UHFFFAOYSA-N
Compound name
3-naphthalen-2-yl-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.07455 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.08183 143.5
[M+Na]+ 234.06377 154.8
[M-H]- 210.06727 145.6
[M+NH4]+ 229.10837 159.7
[M+K]+ 250.03771 148.1
[M+H-H2O]+ 194.07181 135.3
[M+HCOO]- 256.07275 164.0
[M+CH3COO]- 270.08840 156.1
[M+Na-2H]- 232.04922 151.6
[M]+ 211.07400 142.3
[M]- 211.07510 142.3
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.