CID 827263

Piperazine, 1-(7,8-difluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate

Structural Information

Molecular Formula
C19H18F2N2S
SMILES
CN1CCN(CC1)C2=CC3=CC=CC=C3SC4=CC(=C(C=C24)F)F
InChI
InChI=1S/C19H18F2N2S/c1-22-6-8-23(9-7-22)17-10-13-4-2-3-5-18(13)24-19-12-16(21)15(20)11-14(17)19/h2-5,10-12H,6-9H2,1H3
InChIKey
CBOFLGIANBSBCN-UHFFFAOYSA-N
Compound name
1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

344.11588 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.12316 174.3
[M+Na]+ 367.10510 186.3
[M+NH4]+ 362.14970 182.1
[M+K]+ 383.07904 177.3
[M-H]- 343.10860 176.8
[M+Na-2H]- 365.09055 180.0
[M]+ 344.11533 177.3
[M]- 344.11643 177.3
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