CID 37177

Dibenzothiophene-2,8-diylbis((n-carbonylmethylene)dimethylamine) dihydrochloride trihydrate

Structural Information

Molecular Formula
C20H22N2O2S
SMILES
CN(C)CC(=O)C1=CC2=C(C=C1)SC3=C2C=C(C=C3)C(=O)CN(C)C
InChI
InChI=1S/C20H22N2O2S/c1-21(2)11-17(23)13-5-7-19-15(9-13)16-10-14(6-8-20(16)25-19)18(24)12-22(3)4/h5-10H,11-12H2,1-4H3
InChIKey
LHEGATUXJNBGRM-UHFFFAOYSA-N
Compound name
2-(dimethylamino)-1-[8-[2-(dimethylamino)acetyl]dibenzothiophen-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

354.1402 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14748 185.4
[M+Na]+ 377.12942 192.5
[M-H]- 353.13292 193.6
[M+NH4]+ 372.17402 203.5
[M+K]+ 393.10336 189.8
[M+H-H2O]+ 337.13746 178.2
[M+HCOO]- 399.13840 204.4
[M+CH3COO]- 413.15405 226.7
[M+Na-2H]- 375.11487 185.6
[M]+ 354.13965 193.9
[M]- 354.14075 193.9
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