CID 216677

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

Structural Information

Molecular Formula
C22H26N2S2
SMILES
CN1C2CCC1CN(C2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)SC
InChI
InChI=1S/C22H26N2S2/c1-23-16-7-8-17(23)14-24(13-16)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
YQLFRYWDIJPGMK-UHFFFAOYSA-N
Compound name
8-methyl-3-(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 191.2
[M+Na]+ 405.14297 197.5
[M-H]- 381.14647 196.0
[M+NH4]+ 400.18757 206.0
[M+K]+ 421.11691 193.6
[M+H-H2O]+ 365.15101 185.3
[M+HCOO]- 427.15195 193.6
[M+CH3COO]- 441.16760 198.7
[M+Na-2H]- 403.12842 189.5
[M]+ 382.15320 188.9
[M]- 382.15430 188.9
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.