CID 55242

Benzaldehyde, 3-(3-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)propoxy)-, dihydrochloride

Structural Information

Molecular Formula
C21H23F3N2O2
SMILES
C1CN(CCN1CCCOC2=CC=CC(=C2)C=O)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C21H23F3N2O2/c22-21(23,24)18-5-2-6-19(15-18)26-11-9-25(10-12-26)8-3-13-28-20-7-1-4-17(14-20)16-27/h1-2,4-7,14-16H,3,8-13H2
InChIKey
SCMDHNMRPSQFCM-UHFFFAOYSA-N
Compound name
3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.17117 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.17845 195.1
[M+Na]+ 415.16039 200.2
[M-H]- 391.16389 196.7
[M+NH4]+ 410.20499 202.8
[M+K]+ 431.13433 193.7
[M+H-H2O]+ 375.16843 181.0
[M+HCOO]- 437.16937 206.8
[M+CH3COO]- 451.18502 219.6
[M+Na-2H]- 413.14584 195.4
[M]+ 392.17062 189.8
[M]- 392.17172 189.8
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.