CID 10430935

N-(2-((bis(4-fluorophenyl)methyl)thio)ethyl)-3-phenylpropan-1-amine

Structural Information

Molecular Formula
C24H25F2NS
SMILES
C1=CC=C(C=C1)CCCNCCSC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F
InChI
InChI=1S/C24H25F2NS/c25-22-12-8-20(9-13-22)24(21-10-14-23(26)15-11-21)28-18-17-27-16-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-15,24,27H,4,7,16-18H2
InChIKey
IWZNOFWARONDLD-UHFFFAOYSA-N
Compound name
N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

17
Patents

397.16757 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.17485 193.4
[M+Na]+ 420.15679 198.2
[M-H]- 396.16029 199.1
[M+NH4]+ 415.20139 204.2
[M+K]+ 436.13073 189.7
[M+H-H2O]+ 380.16483 181.6
[M+HCOO]- 442.16577 208.5
[M+CH3COO]- 456.18142 224.4
[M+Na-2H]- 418.14224 192.8
[M]+ 397.16702 192.9
[M]- 397.16812 192.9
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