CID 3065056

Lu 21-152

Structural Information

Molecular Formula
C21H21F4N3O
SMILES
C1CN(CCN1CCO)C2=CN(C3=C2C=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H21F4N3O/c22-16-2-4-17(5-3-16)28-14-20(27-9-7-26(8-10-27)11-12-29)18-13-15(21(23,24)25)1-6-19(18)28/h1-6,13-14,29H,7-12H2
InChIKey
NCZRXRGIUPSHIH-UHFFFAOYSA-N
Compound name
2-[4-[1-(4-fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

407.16208 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.16936 197.4
[M+Na]+ 430.15130 206.2
[M-H]- 406.15480 197.8
[M+NH4]+ 425.19590 206.1
[M+K]+ 446.12524 197.4
[M+H-H2O]+ 390.15934 183.4
[M+HCOO]- 452.16028 206.9
[M+CH3COO]- 466.17593 204.4
[M+Na-2H]- 428.13675 196.2
[M]+ 407.16153 191.2
[M]- 407.16263 191.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe