CID 128684

Cloflumide

Structural Information

Molecular Formula
C21H23ClFN3OS
SMILES
C1CN(CCN1CCC(=O)N)C2CC3=C(C=CC(=C3)Cl)SC4=C2C=CC(=C4)F
InChI
InChI=1S/C21H23ClFN3OS/c22-15-1-4-19-14(11-15)12-18(17-3-2-16(23)13-20(17)28-19)26-9-7-25(8-10-26)6-5-21(24)27/h1-4,11,13,18H,5-10,12H2,(H2,24,27)
InChIKey
YTRZDTTZCDSVOR-UHFFFAOYSA-N
Compound name
3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

419.12344 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.13072 194.1
[M+Na]+ 442.11266 200.3
[M-H]- 418.11616 197.7
[M+NH4]+ 437.15726 204.1
[M+K]+ 458.08660 197.3
[M+H-H2O]+ 402.12070 184.7
[M+HCOO]- 464.12164 197.0
[M+CH3COO]- 478.13729 200.9
[M+Na-2H]- 440.09811 192.8
[M]+ 419.12289 189.7
[M]- 419.12399 189.7
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