CID 55777

11-(3-dimethylaminopropyl)-6,11-dihydrodibenzo(b,e)thiepin-11-carbonitrile hydrogen oxalate

Structural Information

Molecular Formula
C20H22N2S
SMILES
CN(C)CCCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C#N
InChI
InChI=1S/C20H22N2S/c1-22(2)13-7-12-20(15-21)17-9-4-3-8-16(17)14-23-19-11-6-5-10-18(19)20/h3-6,8-11H,7,12-14H2,1-2H3
InChIKey
JHIPRLMEPNPIKP-UHFFFAOYSA-N
Compound name
11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

322.15036 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.15764 172.2
[M+Na]+ 345.13958 182.9
[M+NH4]+ 340.18418 179.3
[M+K]+ 361.11352 169.8
[M-H]- 321.14308 170.0
[M+Na-2H]- 343.12503 177.3
[M]+ 322.14981 173.1
[M]- 322.15091 173.1
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

patents stripe