CID 11834806

91528-31-3

Structural Information

Molecular Formula
C22H27BrN2S
SMILES
CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)C)C=C(C=C3)Br
InChI
InChI=1S/C22H27BrN2S/c1-15(2)16-4-6-22-19(13-16)20(25-10-8-24(3)9-11-25)14-17-12-18(23)5-7-21(17)26-22/h4-7,12-13,15,20H,8-11,14H2,1-3H3
InChIKey
HWDSCUATKOWAFA-UHFFFAOYSA-N
Compound name
1-(3-bromo-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.10782 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.11510 188.7
[M+Na]+ 453.09704 196.5
[M-H]- 429.10054 196.6
[M+NH4]+ 448.14164 202.0
[M+K]+ 469.07098 187.6
[M+H-H2O]+ 413.10508 187.6
[M+HCOO]- 475.10602 194.4
[M+CH3COO]- 489.12167 198.2
[M+Na-2H]- 451.08249 189.0
[M]+ 430.10727 202.0
[M]- 430.10837 202.0
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.