CID 199733

10-(4-methylhexahydro-1,4-diazepino)-10,11-dihydrodibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C20H24N2S
SMILES
CN1CCCN(CC1)C2CC3=CC=CC=C3SC4=CC=CC=C24
InChI
InChI=1S/C20H24N2S/c1-21-11-6-12-22(14-13-21)18-15-16-7-2-4-9-19(16)23-20-10-5-3-8-17(18)20/h2-5,7-10,18H,6,11-15H2,1H3
InChIKey
SKDXVNLUUVYCCM-UHFFFAOYSA-N
Compound name
1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.16602 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17330 184.0
[M+Na]+ 347.15524 190.0
[M-H]- 323.15874 190.7
[M+NH4]+ 342.19984 195.7
[M+K]+ 363.12918 188.1
[M+H-H2O]+ 307.16328 178.1
[M+HCOO]- 369.16422 192.2
[M+CH3COO]- 383.17987 191.2
[M+Na-2H]- 345.14069 184.4
[M]+ 324.16547 177.2
[M]- 324.16657 177.2
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.