CID 49767929

1,2-ethanediamine, n-[4-benzo[b]thien-2-yl-6-(3-furanyl)-2-pyrimidinyl]-n,n-dimethyl-

Structural Information

Molecular Formula
C20H20N4OS
SMILES
CN(C)CCNC1=NC(=CC(=N1)C2=CC3=CC=CC=C3S2)C4=COC=C4
InChI
InChI=1S/C20H20N4OS/c1-24(2)9-8-21-20-22-16(15-7-10-25-13-15)12-17(23-20)19-11-14-5-3-4-6-18(14)26-19/h3-7,10-13H,8-9H2,1-2H3,(H,21,22,23)
InChIKey
GGMGKIVWLWFMKR-UHFFFAOYSA-N
Compound name
N-[4-(1-benzothiophen-2-yl)-6-(furan-3-yl)pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.13577 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14305 184.5
[M+Na]+ 387.12499 194.3
[M-H]- 363.12849 196.1
[M+NH4]+ 382.16959 198.7
[M+K]+ 403.09893 190.1
[M+H-H2O]+ 347.13303 176.0
[M+HCOO]- 409.13397 205.7
[M+CH3COO]- 423.14962 196.4
[M+Na-2H]- 385.11044 186.6
[M]+ 364.13522 191.8
[M]- 364.13632 191.8
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.