CID 216665

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

Structural Information

Molecular Formula
C21H23ClN2S
SMILES
CN1CC2CCC(C1)N2C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C21H23ClN2S/c1-23-12-16-7-8-17(13-23)24(16)19-10-14-4-2-3-5-20(14)25-21-9-6-15(22)11-18(19)21/h2-6,9,11,16-17,19H,7-8,10,12-13H2,1H3
InChIKey
VCKJXHUGIQKIIF-UHFFFAOYSA-N
Compound name
8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.12704 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.13432 188.1
[M+Na]+ 393.11626 196.6
[M-H]- 369.11976 193.6
[M+NH4]+ 388.16086 204.2
[M+K]+ 409.09020 191.7
[M+H-H2O]+ 353.12430 181.0
[M+HCOO]- 415.12524 191.5
[M+CH3COO]- 429.14089 196.7
[M+Na-2H]- 391.10171 187.4
[M]+ 370.12649 186.1
[M]- 370.12759 186.1
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.