CID 12520152

95539-26-7

Structural Information

Molecular Formula
C21H25FN2OS
SMILES
CC1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)CCO)C=CC(=C3)F
InChI
InChI=1S/C21H25FN2OS/c1-15-2-5-20-18(12-15)19(24-8-6-23(7-9-24)10-11-25)13-16-3-4-17(22)14-21(16)26-20/h2-5,12,14,19,25H,6-11,13H2,1H3
InChIKey
NGEOXZLKAAJWOG-UHFFFAOYSA-N
Compound name
2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.16718 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.17446 187.0
[M+Na]+ 395.15640 192.2
[M-H]- 371.15990 190.1
[M+NH4]+ 390.20100 197.8
[M+K]+ 411.13034 189.4
[M+H-H2O]+ 355.16444 177.9
[M+HCOO]- 417.16538 193.0
[M+CH3COO]- 431.18103 194.1
[M+Na-2H]- 393.14185 186.3
[M]+ 372.16663 181.3
[M]- 372.16773 181.3
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.