CID 53792

Vufb-14041

Structural Information

Molecular Formula
C23H27F2N3O
SMILES
CN1CCN(CC1)CC(=O)N2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H27F2N3O/c1-26-11-13-27(14-12-26)16-23(29)28-10-2-3-20(17-4-6-18(24)7-5-17)21-9-8-19(25)15-22(21)28/h4-9,15,20H,2-3,10-14,16H2,1H3
InChIKey
VOODNQUNWPBOKM-UHFFFAOYSA-N
Compound name
1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.21222 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.21950 196.2
[M+Na]+ 422.20144 200.6
[M-H]- 398.20494 199.9
[M+NH4]+ 417.24604 203.2
[M+K]+ 438.17538 197.7
[M+H-H2O]+ 382.20948 182.7
[M+HCOO]- 444.21042 204.6
[M+CH3COO]- 458.22607 202.2
[M+Na-2H]- 420.18689 193.8
[M]+ 399.21167 186.2
[M]- 399.21277 186.2
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