CID 3042002

1-piperazinepropanol, 4-(10,11-dihydro-2-fluoro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C22H27FN2OS2
SMILES
CSC1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)CCCO)C=C(C=C3)F
InChI
InChI=1S/C22H27FN2OS2/c1-27-18-4-6-22-19(15-18)20(14-16-13-17(23)3-5-21(16)28-22)25-10-8-24(9-11-25)7-2-12-26/h3-6,13,15,20,26H,2,7-12,14H2,1H3
InChIKey
DAZUTPAFLQOXFU-UHFFFAOYSA-N
Compound name
3-[4-(8-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.15488 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.16216 194.7
[M+Na]+ 441.14410 198.8
[M-H]- 417.14760 196.6
[M+NH4]+ 436.18870 203.8
[M+K]+ 457.11804 195.3
[M+H-H2O]+ 401.15214 186.2
[M+HCOO]- 463.15308 195.4
[M+CH3COO]- 477.16873 200.3
[M+Na-2H]- 439.12955 192.6
[M]+ 418.15433 190.3
[M]- 418.15543 190.3
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.