CID 3070452

86499-12-9

Structural Information

Molecular Formula
C23H30N2OS2
SMILES
CCC(CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC)O
InChI
InChI=1S/C23H30N2OS2/c1-3-18(26)16-24-10-12-25(13-11-24)21-14-17-6-4-5-7-22(17)28-23-9-8-19(27-2)15-20(21)23/h4-9,15,18,21,26H,3,10-14,16H2,1-2H3
InChIKey
KCBBPETXVNAXLP-UHFFFAOYSA-N
Compound name
1-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.17996 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.18724 196.3
[M+Na]+ 437.16918 198.9
[M-H]- 413.17268 199.1
[M+NH4]+ 432.21378 205.3
[M+K]+ 453.14312 196.2
[M+H-H2O]+ 397.17722 188.7
[M+HCOO]- 459.17816 196.8
[M+CH3COO]- 473.19381 201.6
[M+Na-2H]- 435.15463 194.1
[M]+ 414.17941 192.2
[M]- 414.18051 192.2
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.