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]+ 311.13248 169.5
[M+Na]+ 333.11442 178.1
[M-H]- 309.11792 173.4
[M+NH4]+ 328.15902 181.3
[M+K]+ 349.08836 170.3
[M+H-H2O]+ 293.12246 159.6
[M+HCOO]- 355.12340 180.7
[M+CH3COO]- 369.13905 178.9
[M+Na-2H]- 331.09987 171.8
[M]+ 310.12465 167.3
[M]- 310.12575 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.