CID 216667

3,8-diazabicyclo(3.2.1)octane, 8-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-3-methyl-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C22H26N2S2
SMILES
CN1CC2CCC(C1)N2C3CC4=CC=CC=C4SC5=C3C=C(C=C5)SC
InChI
InChI=1S/C22H26N2S2/c1-23-13-16-7-8-17(14-23)24(16)20-11-15-5-3-4-6-21(15)26-22-10-9-18(25-2)12-19(20)22/h3-6,9-10,12,16-17,20H,7-8,11,13-14H2,1-2H3
InChIKey
VFBOILCTTAKKAE-UHFFFAOYSA-N
Compound name
3-methyl-8-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,8-diazabicyclo[3.2.1]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.15375 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.16103 187.6
[M+Na]+ 405.14297 199.0
[M+NH4]+ 400.18757 197.7
[M+K]+ 421.11691 188.9
[M-H]- 381.14647 192.1
[M+Na-2H]- 403.12842 190.6
[M]+ 382.15320 191.7
[M]- 382.15430 191.7
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

No patent data available for this compound.