CID 5468811

Nsc676722

Structural Information

Molecular Formula
C14H18N4O
SMILES
CC(C)CCC1=NNC(=O)N1/N=C/C2=CC=CC=C2
InChI
InChI=1S/C14H18N4O/c1-11(2)8-9-13-16-17-14(19)18(13)15-10-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,19)/b15-10+
InChIKey
WBFPWFFAZYWBPJ-XNTDXEJSSA-N
Compound name
4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.14807 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.15535 160.4
[M+Na]+ 281.13729 168.2
[M-H]- 257.14079 163.4
[M+NH4]+ 276.18189 174.7
[M+K]+ 297.11123 163.7
[M+H-H2O]+ 241.14533 150.7
[M+HCOO]- 303.14627 182.2
[M+CH3COO]- 317.16192 197.8
[M+Na-2H]- 279.12274 163.7
[M]+ 258.14752 161.2
[M]- 258.14862 161.2
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.