CID 3045682

Vufb9,987

Structural Information

Molecular Formula
C22H28N2O2S2
SMILES
CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CC(CO)O
InChI
InChI=1S/C22H28N2O2S2/c1-27-18-6-7-22-19(13-18)20(12-16-4-2-3-5-21(16)28-22)24-10-8-23(9-11-24)14-17(26)15-25/h2-7,13,17,20,25-26H,8-12,14-15H2,1H3
InChIKey
FEZUDZCFHMEZJG-UHFFFAOYSA-N
Compound name
3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1592 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.16648 194.9
[M+Na]+ 439.14842 197.2
[M-H]- 415.15192 196.6
[M+NH4]+ 434.19302 203.1
[M+K]+ 455.12236 194.8
[M+H-H2O]+ 399.15646 187.7
[M+HCOO]- 461.15740 194.5
[M+CH3COO]- 475.17305 199.9
[M+Na-2H]- 437.13387 193.4
[M]+ 416.15865 190.3
[M]- 416.15975 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.