CID 2796307

Oprea1_745837

Structural Information

Molecular Formula
C22H20N4OS2
SMILES
C1CN(CCN(C1)C(=O)C2=CC=CS2)C3=C4C(=CSC4=NC=N3)C5=CC=CC=C5
InChI
InChI=1S/C22H20N4OS2/c27-22(18-8-4-13-28-18)26-10-5-9-25(11-12-26)20-19-17(16-6-2-1-3-7-16)14-29-21(19)24-15-23-20/h1-4,6-8,13-15H,5,9-12H2
InChIKey
UYBXSKMNTSZFBK-UHFFFAOYSA-N
Compound name
[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

420.10785 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.115126 202.5
[M+Na]+ 443.097068 210.7
[M-H]- 419.100574 212.5
[M+NH4]+ 438.141673 212.1
[M+K]+ 459.071008 207.3
[M+H-H2O]+ 403.105110 193.5
[M+HCOO]- 465.106051 210.4
[M+CH3COO]- 479.121701 210.4
[M+Na-2H]- 441.082516 197.7
[M]+ 420.10730142 200.9
[M]- 420.10839858 200.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.