CID 3054172

Compound 12329

Structural Information

Molecular Formula
C21H25FN2S2
SMILES
CCSC1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)C)C=CC(=C3)F
InChI
InChI=1S/C21H25FN2S2/c1-3-25-17-6-7-20-18(14-17)19(24-10-8-23(2)9-11-24)12-15-4-5-16(22)13-21(15)26-20/h4-7,13-14,19H,3,8-12H2,1-2H3
InChIKey
SPTSTXDKTQWLNQ-UHFFFAOYSA-N
Compound name
1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

388.14432 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.15160 186.2
[M+Na]+ 411.13354 197.6
[M+NH4]+ 406.17814 194.9
[M+K]+ 427.10748 186.5
[M-H]- 387.13704 190.2
[M+Na-2H]- 409.11899 191.0
[M]+ 388.14377 190.1
[M]- 388.14487 190.1
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