CID 3045674

Vufb10,053

Structural Information

Molecular Formula
C21H26N2O2S2
SMILES
CS(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCO
InChI
InChI=1S/C21H26N2O2S2/c1-27(25)17-6-7-21-18(15-17)19(14-16-4-2-3-5-20(16)26-21)23-10-8-22(9-11-23)12-13-24/h2-7,15,19,24H,8-14H2,1H3
InChIKey
MADGGAJXRCTMGA-UHFFFAOYSA-N
Compound name
2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.1436 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.15088 192.3
[M+Na]+ 425.13282 195.6
[M-H]- 401.13632 195.4
[M+NH4]+ 420.17742 201.5
[M+K]+ 441.10676 193.4
[M+H-H2O]+ 385.14086 184.8
[M+HCOO]- 447.14180 193.6
[M+CH3COO]- 461.15745 198.2
[M+Na-2H]- 423.11827 191.1
[M]+ 402.14305 188.2
[M]- 402.14415 188.2
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.