CID 3069492

84806-76-8

Structural Information

Molecular Formula
C16H16N4OS
SMILES
C1CN(CCN1C2=CC=CC3=C2N=CN3)C(=O)C4=CC=CS4
InChI
InChI=1S/C16H16N4OS/c21-16(14-5-2-10-22-14)20-8-6-19(7-9-20)13-4-1-3-12-15(13)18-11-17-12/h1-5,10-11H,6-9H2,(H,17,18)
InChIKey
IELOFCWWYVVUTE-UHFFFAOYSA-N
Compound name
[4-(1H-benzimidazol-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1045 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11178 170.3
[M+Na]+ 335.09372 179.2
[M-H]- 311.09722 175.4
[M+NH4]+ 330.13832 184.0
[M+K]+ 351.06766 173.3
[M+H-H2O]+ 295.10176 161.8
[M+HCOO]- 357.10270 182.3
[M+CH3COO]- 371.11835 180.4
[M+Na-2H]- 333.07917 169.0
[M]+ 312.10395 169.3
[M]- 312.10505 169.3
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.