CID 55591

10-(3-dimethylaminopropyl)-10,11-dihydrodibenzo(b,f)thiepin-10-carbonitrile hydrogen maleate

Structural Information

Molecular Formula
C20H22N2S
SMILES
CN(C)CCCC1(CC2=CC=CC=C2SC3=CC=CC=C31)C#N
InChI
InChI=1S/C20H22N2S/c1-22(2)13-7-12-20(15-21)14-16-8-3-5-10-18(16)23-19-11-6-4-9-17(19)20/h3-6,8-11H,7,12-14H2,1-2H3
InChIKey
HSGHQVCASPDDAH-UHFFFAOYSA-N
Compound name
5-[3-(dimethylamino)propyl]-6H-benzo[b][1]benzothiepine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.15036 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.15764 183.8
[M+Na]+ 345.13958 192.4
[M-H]- 321.14308 190.0
[M+NH4]+ 340.18418 200.2
[M+K]+ 361.11352 188.0
[M+H-H2O]+ 305.14762 172.1
[M+HCOO]- 367.14856 195.8
[M+CH3COO]- 381.16421 192.5
[M+Na-2H]- 343.12503 186.8
[M]+ 322.14981 179.4
[M]- 322.15091 179.4
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.