CID 3045690

Vufb12,254

Structural Information

Molecular Formula
C22H26N2OS2
SMILES
CSC1=CC2=C(C=C1)SC3=CC=CC=C3C=C2N4CCN(CC4)CCCO
InChI
InChI=1S/C22H26N2OS2/c1-26-18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)27-22)24-12-10-23(11-13-24)9-4-14-25/h2-3,5-8,15-16,25H,4,9-14H2,1H3
InChIKey
JQKSUWVQUJYZAV-UHFFFAOYSA-N
Compound name
3-[4-(3-methylsulfanylbenzo[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

398.14865 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.15593 193.1
[M+Na]+ 421.13787 197.6
[M-H]- 397.14137 196.5
[M+NH4]+ 416.18247 202.9
[M+K]+ 437.11181 194.2
[M+H-H2O]+ 381.14591 185.5
[M+HCOO]- 443.14685 196.3
[M+CH3COO]- 457.16250 199.5
[M+Na-2H]- 419.12332 192.8
[M]+ 398.14810 190.4
[M]- 398.14920 190.4
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