CID 3088876

119585-00-1

Structural Information

Molecular Formula
C23H26Cl2FNO2
SMILES
C1CCCN(CC1)CCC(COC(=O)C2=CC=C(C=C2)F)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C23H26Cl2FNO2/c24-19-7-10-21(22(25)15-19)18(11-14-27-12-3-1-2-4-13-27)16-29-23(28)17-5-8-20(26)9-6-17/h5-10,15,18H,1-4,11-14,16H2
InChIKey
BHHHOHIDIKONQL-UHFFFAOYSA-N
Compound name
[4-(azepan-1-yl)-2-(2,4-dichlorophenyl)butyl] 4-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.13248 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.13976 196.4
[M+Na]+ 460.12170 201.4
[M-H]- 436.12520 201.8
[M+NH4]+ 455.16630 205.2
[M+K]+ 476.09564 199.1
[M+H-H2O]+ 420.12974 186.3
[M+HCOO]- 482.13068 202.1
[M+CH3COO]- 496.14633 225.2
[M+Na-2H]- 458.10715 193.5
[M]+ 437.13193 194.0
[M]- 437.13303 194.0
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.