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]+ 313.127056 170.2
[M+Na]+ 335.108998 177.1
[M-H]- 311.112504 169.5
[M+NH4]+ 330.153603 178.4
[M+K]+ 351.082938 172.0
[M+H-H2O]+ 295.117040 157.0
[M+HCOO]- 357.117981 179.8
[M+CH3COO]- 371.133631 178.2
[M+Na-2H]- 333.094446 172.0
[M]+ 312.11923142 162.3
[M]- 312.12032858 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.