CID 146001

Dipfluzine

Structural Information

Molecular Formula
C27H29FN2O
SMILES
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H29FN2O/c28-25-15-13-22(14-16-25)26(31)12-7-17-29-18-20-30(21-19-29)27(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-11,13-16,27H,7,12,17-21H2
InChIKey
BNUWAVBVXCLUJD-UHFFFAOYSA-N
Compound name
4-(4-benzhydrylpiperazin-1-yl)-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

22
Patents

416.22638 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.23366 204.5
[M+Na]+ 439.21560 205.9
[M-H]- 415.21910 210.5
[M+NH4]+ 434.26020 209.8
[M+K]+ 455.18954 198.3
[M+H-H2O]+ 399.22364 190.0
[M+HCOO]- 461.22458 216.7
[M+CH3COO]- 475.24023 210.0
[M+Na-2H]- 437.20105 202.8
[M]+ 416.22583 198.0
[M]- 416.22693 198.0
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