CID 383324

Nsc671433

Structural Information

Molecular Formula
C15H11N3S2
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC3=CC=C(C=C3)N=C=S
InChI
InChI=1S/C15H11N3S2/c19-10-16-12-7-5-11(6-8-12)9-20-15-17-13-3-1-2-4-14(13)18-15/h1-8H,9H2,(H,17,18)
InChIKey
ZGFHXGBJUNFXHN-UHFFFAOYSA-N
Compound name
2-[(4-isothiocyanatophenyl)methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.03943 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.04671 162.7
[M+Na]+ 320.02865 174.6
[M-H]- 296.03215 168.4
[M+NH4]+ 315.07325 179.3
[M+K]+ 336.00259 166.1
[M+H-H2O]+ 280.03669 155.7
[M+HCOO]- 342.03763 177.5
[M+CH3COO]- 356.05328 174.7
[M+Na-2H]- 318.01410 166.1
[M]+ 297.03888 166.4
[M]- 297.03998 166.4
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.