CID 3041994

Vufb-10563

Structural Information

Molecular Formula
C23H30N2O2S2
SMILES
COC1=CC2=C(CC(C3=C(S2)C=CC(=C3)SC)N4CCN(CC4)CCCO)C=C1
InChI
InChI=1S/C23H30N2O2S2/c1-27-18-5-4-17-14-21(25-11-9-24(10-12-25)8-3-13-26)20-16-19(28-2)6-7-22(20)29-23(17)15-18/h4-7,15-16,21,26H,3,8-14H2,1-2H3
InChIKey
IJJPTLZJOGDKLK-UHFFFAOYSA-N
Compound name
3-[4-(9-methoxy-3-methylsulfanyl-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

430.17487 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.18215 200.8
[M+Na]+ 453.16409 204.1
[M-H]- 429.16759 203.8
[M+NH4]+ 448.20869 209.3
[M+K]+ 469.13803 201.6
[M+H-H2O]+ 413.17213 192.9
[M+HCOO]- 475.17307 202.3
[M+CH3COO]- 489.18872 206.2
[M+Na-2H]- 451.14954 198.9
[M]+ 430.17432 198.7
[M]- 430.17542 198.7
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