CID 464124

Schembl548346

Structural Information

Molecular Formula
C18H16N4S
SMILES
C1CN=C(N1)C2=CC3=C(C=C2)SC4=C3C=C(C=C4)C5=NCCN5
InChI
InChI=1S/C18H16N4S/c1-3-15-13(9-11(1)17-19-5-6-20-17)14-10-12(2-4-16(14)23-15)18-21-7-8-22-18/h1-4,9-10H,5-8H2,(H,19,20)(H,21,22)
InChIKey
SAJAPSVPGWBQMW-UHFFFAOYSA-N
Compound name
2-[8-(4,5-dihydro-1H-imidazol-2-yl)dibenzothiophen-2-yl]-4,5-dihydro-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

50
Patents

320.10956 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11684 170.6
[M+Na]+ 343.09878 181.9
[M-H]- 319.10228 176.8
[M+NH4]+ 338.14338 186.8
[M+K]+ 359.07272 174.6
[M+H-H2O]+ 303.10682 163.8
[M+HCOO]- 365.10776 183.7
[M+CH3COO]- 379.12341 181.6
[M+Na-2H]- 341.08423 168.8
[M]+ 320.10901 170.8
[M]- 320.11011 170.8
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

patents stripe