CID 3058160

Vufb-12356

Structural Information

Molecular Formula
C19H22N2O3S2
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3CC2N4CCNCC4
InChI
InChI=1S/C19H22N2O3S2/c1-26(23,24)15-6-7-19-16(13-15)17(21-10-8-20-9-11-21)12-14-4-2-3-5-18(14)25(19)22/h2-7,13,17,20H,8-12H2,1H3
InChIKey
OEOZKKNKWIWQAO-UHFFFAOYSA-N
Compound name
3-methylsulfonyl-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.10718 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.11446 191.8
[M+Na]+ 413.09640 196.7
[M-H]- 389.09990 195.4
[M+NH4]+ 408.14100 201.4
[M+K]+ 429.07034 194.6
[M+H-H2O]+ 373.10444 184.9
[M+HCOO]- 435.10538 193.8
[M+CH3COO]- 449.12103 198.3
[M+Na-2H]- 411.08185 193.2
[M]+ 390.10663 187.2
[M]- 390.10773 187.2
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.