CID 3065093

106754-67-0

Structural Information

Molecular Formula
C21H25FN2OS
SMILES
CC(C)C1=CC2=C(C=C1)S(=O)C3=C(CC2N4CCNCC4)C=CC(=C3)F
InChI
InChI=1S/C21H25FN2OS/c1-14(2)15-4-6-20-18(11-15)19(24-9-7-23-8-10-24)12-16-3-5-17(22)13-21(16)26(20)25/h3-6,11,13-14,19,23H,7-10,12H2,1-2H3
InChIKey
OKNXLPIKWZTVNQ-UHFFFAOYSA-N
Compound name
9-fluoro-5-piperazin-1-yl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.16718 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.17446 185.9
[M+Na]+ 395.15640 191.1
[M-H]- 371.15990 189.1
[M+NH4]+ 390.20100 196.7
[M+K]+ 411.13034 188.4
[M+H-H2O]+ 355.16444 177.2
[M+HCOO]- 417.16538 191.1
[M+CH3COO]- 431.18103 193.0
[M+Na-2H]- 393.14185 184.4
[M]+ 372.16663 179.2
[M]- 372.16773 179.2
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

No patent data available for this compound.