CID 52209

73688-71-8

Structural Information

Molecular Formula
C18H14N4S2
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC#CCSC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C18H14N4S2/c1-2-8-14-13(7-1)19-17(20-14)23-11-5-6-12-24-18-21-15-9-3-4-10-16(15)22-18/h1-4,7-10H,11-12H2,(H,19,20)(H,21,22)
InChIKey
KSIZODDQGJAOTG-UHFFFAOYSA-N
Compound name
2-[4-(1H-benzimidazol-2-ylsulfanyl)but-2-ynylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.06598 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07326 183.7
[M+Na]+ 373.05520 199.1
[M-H]- 349.05870 183.5
[M+NH4]+ 368.09980 195.9
[M+K]+ 389.02914 188.0
[M+H-H2O]+ 333.06324 171.1
[M+HCOO]- 395.06418 188.3
[M+CH3COO]- 409.07983 191.8
[M+Na-2H]- 371.04065 183.0
[M]+ 350.06543 182.7
[M]- 350.06653 182.7
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.