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 188.1
[M+Na]+ 411.13354 193.4
[M-H]- 387.13704 191.6
[M+NH4]+ 406.17814 199.2
[M+K]+ 427.10748 190.1
[M+H-H2O]+ 371.14158 179.5
[M+HCOO]- 433.14252 190.4
[M+CH3COO]- 447.15817 194.9
[M+Na-2H]- 409.11899 186.2
[M]+ 388.14377 183.7
[M]- 388.14487 183.7
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