CID 55589

10-(2-dimethylaminoethyl)-10,11-dihydrodibenzo(b,f)thiepin-10-carbonitrile hydrogen oxalate

Structural Information

Molecular Formula
C19H20N2S
SMILES
CN(C)CCC1(CC2=CC=CC=C2SC3=CC=CC=C31)C#N
InChI
InChI=1S/C19H20N2S/c1-21(2)12-11-19(14-20)13-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)19/h3-10H,11-13H2,1-2H3
InChIKey
SHSZTQWDRJILMP-UHFFFAOYSA-N
Compound name
5-[2-(dimethylamino)ethyl]-6H-benzo[b][1]benzothiepine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.1347 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.14198 168.4
[M+Na]+ 331.12392 179.3
[M+NH4]+ 326.16852 175.6
[M+K]+ 347.09786 166.4
[M-H]- 307.12742 166.2
[M+Na-2H]- 329.10937 173.7
[M]+ 308.13415 169.4
[M]- 308.13525 169.4
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.