CID 3058156

Vufb-12337

Structural Information

Molecular Formula
C22H28N2O3S2
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCO
InChI
InChI=1S/C22H28N2O3S2/c1-29(26,27)18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)28-22)24-12-10-23(11-13-24)9-4-14-25/h2-3,5-8,16,20,25H,4,9-15H2,1H3
InChIKey
OBNYDKZKNJJFKM-UHFFFAOYSA-N
Compound name
3-[4-(3-methylsulfonyl-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

1
Patents

432.15414 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.16142 202.8
[M+Na]+ 455.14336 206.1
[M-H]- 431.14686 205.8
[M+NH4]+ 450.18796 210.8
[M+K]+ 471.11730 204.0
[M+H-H2O]+ 415.15140 195.3
[M+HCOO]- 477.15234 203.7
[M+CH3COO]- 491.16799 208.1
[M+Na-2H]- 453.12881 203.1
[M]+ 432.15359 199.6
[M]- 432.15469 199.6
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