CID 16227584

1-({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine dihydrochloride

Structural Information

Molecular Formula
C14H15F3N4O
SMILES
C1CN(CCN1)CC2=NC(=NO2)C3=CC(=CC=C3)C(F)(F)F
InChI
InChI=1S/C14H15F3N4O/c15-14(16,17)11-3-1-2-10(8-11)13-19-12(22-20-13)9-21-6-4-18-5-7-21/h1-3,8,18H,4-7,9H2
InChIKey
KMGMZEJFRXZZCO-UHFFFAOYSA-N
Compound name
5-(piperazin-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.11978 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12706 170.2
[M+Na]+ 335.10900 177.1
[M-H]- 311.11250 169.5
[M+NH4]+ 330.15360 178.4
[M+K]+ 351.08294 172.0
[M+H-H2O]+ 295.11704 157.0
[M+HCOO]- 357.11798 179.8
[M+CH3COO]- 371.13363 178.2
[M+Na-2H]- 333.09445 172.0
[M]+ 312.11923 162.3
[M]- 312.12033 162.3
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.