CID 3069498

84806-93-9

Structural Information

Molecular Formula
C17H18N4S
SMILES
C1CN(CCN1C2=CC=CC3=C2N=CN3)SC4=CC=CC=C4
InChI
InChI=1S/C17H18N4S/c1-2-5-14(6-3-1)22-21-11-9-20(10-12-21)16-8-4-7-15-17(16)19-13-18-15/h1-8,13H,9-12H2,(H,18,19)
InChIKey
ZELOZEAVYRGRNL-UHFFFAOYSA-N
Compound name
4-(4-phenylsulfanylpiperazin-1-yl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.1252 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.132476 169.5
[M+Na]+ 333.114418 178.1
[M-H]- 309.117924 173.4
[M+NH4]+ 328.159023 181.3
[M+K]+ 349.088358 170.3
[M+H-H2O]+ 293.122460 159.6
[M+HCOO]- 355.123401 180.7
[M+CH3COO]- 369.139051 178.9
[M+Na-2H]- 331.099866 171.8
[M]+ 310.12465142 167.3
[M]- 310.12574858 167.3
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.