CID 55587

87033-51-0

Structural Information

Molecular Formula
C20H22N2S
SMILES
CN(C)CCCC1C(C2=CC=CC=C2SC3=CC=CC=C13)C#N
InChI
InChI=1S/C20H22N2S/c1-22(2)13-7-10-15-16-8-3-5-11-19(16)23-20-12-6-4-9-17(20)18(15)14-21/h3-6,8-9,11-12,15,18H,7,10,13H2,1-2H3
InChIKey
AIYQDMJWCMVRAQ-UHFFFAOYSA-N
Compound name
6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[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 182.1
[M+Na]+ 345.13958 190.3
[M-H]- 321.14308 188.4
[M+NH4]+ 340.18418 197.1
[M+K]+ 361.11352 187.0
[M+H-H2O]+ 305.14762 170.7
[M+HCOO]- 367.14856 194.2
[M+CH3COO]- 381.16421 190.8
[M+Na-2H]- 343.12503 183.7
[M]+ 322.14981 177.8
[M]- 322.15091 177.8
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.