CID 53800

Vufb-14130

Structural Information

Molecular Formula
C24H31F2N3O
SMILES
C1CC(C2=C(C=C(C=C2)F)N(C1)CCN3CCN(CC3)CCO)C4=CC=C(C=C4)F
InChI
InChI=1S/C24H31F2N3O/c25-20-5-3-19(4-6-20)22-2-1-9-29(24-18-21(26)7-8-23(22)24)15-14-27-10-12-28(13-11-27)16-17-30/h3-8,18,22,30H,1-2,9-17H2
InChIKey
DIOCTQOGYLNIBR-UHFFFAOYSA-N
Compound name
2-[4-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.24353 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.25081 202.1
[M+Na]+ 438.23275 205.5
[M-H]- 414.23625 204.1
[M+NH4]+ 433.27735 207.9
[M+K]+ 454.20669 201.7
[M+H-H2O]+ 398.24079 188.3
[M+HCOO]- 460.24173 209.4
[M+CH3COO]- 474.25738 207.0
[M+Na-2H]- 436.21820 199.7
[M]+ 415.24298 191.9
[M]- 415.24408 191.9
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

patents stripe