CID 363513

Nsc628445

Structural Information

Molecular Formula
C18H16Cl2N4S
SMILES
C1=CC2=C(C=C1Cl)NC(=N2)CCSCCC3=NC4=C(N3)C=C(C=C4)Cl
InChI
InChI=1S/C18H16Cl2N4S/c19-11-1-3-13-15(9-11)23-17(21-13)5-7-25-8-6-18-22-14-4-2-12(20)10-16(14)24-18/h1-4,9-10H,5-8H2,(H,21,23)(H,22,24)
InChIKey
NFKKHKIKWARUMO-UHFFFAOYSA-N
Compound name
6-chloro-2-[2-[2-(6-chloro-1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.04727 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.05455 186.2
[M+Na]+ 413.03649 200.2
[M-H]- 389.03999 188.1
[M+NH4]+ 408.08109 199.6
[M+K]+ 429.01043 190.1
[M+H-H2O]+ 373.04453 178.8
[M+HCOO]- 435.04547 190.6
[M+CH3COO]- 449.06112 196.0
[M+Na-2H]- 411.02194 186.1
[M]+ 390.04672 194.2
[M]- 390.04782 194.2
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.