CID 3051845

Lj 1121

Structural Information

Molecular Formula
C14H18F4N2O2
SMILES
C1CN(CCN1CC(CO)O)C2=CC(=C(C=C2)F)C(F)(F)F
InChI
InChI=1S/C14H18F4N2O2/c15-13-2-1-10(7-12(13)14(16,17)18)20-5-3-19(4-6-20)8-11(22)9-21/h1-2,7,11,21-22H,3-6,8-9H2
InChIKey
MQFMOIWZSOEZHG-UHFFFAOYSA-N
Compound name
3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

322.13043 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.13771 172.9
[M+Na]+ 345.11965 178.6
[M-H]- 321.12315 168.3
[M+NH4]+ 340.16425 182.8
[M+K]+ 361.09359 173.5
[M+H-H2O]+ 305.12769 161.3
[M+HCOO]- 367.12863 180.7
[M+CH3COO]- 381.14428 202.5
[M+Na-2H]- 343.10510 172.0
[M]+ 322.12988 163.2
[M]- 322.13098 163.2
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

patents stripe