CID 491036

Schembl25780379

Structural Information

Molecular Formula
C16H21FN4O2
SMILES
CCOC(=O)CC1=NC2=CC(=C(C=C2N1)F)N3CCN(CC3)C
InChI
InChI=1S/C16H21FN4O2/c1-3-23-16(22)10-15-18-12-8-11(17)14(9-13(12)19-15)21-6-4-20(2)5-7-21/h8-9H,3-7,10H2,1-2H3,(H,18,19)
InChIKey
RXTDGJCUWHALEC-UHFFFAOYSA-N
Compound name
ethyl 2-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

320.16486 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.17214 176.7
[M+Na]+ 343.15408 184.8
[M-H]- 319.15758 176.4
[M+NH4]+ 338.19868 187.9
[M+K]+ 359.12802 179.2
[M+H-H2O]+ 303.16212 165.9
[M+HCOO]- 365.16306 189.6
[M+CH3COO]- 379.17871 205.6
[M+Na-2H]- 341.13953 176.6
[M]+ 320.16431 175.4
[M]- 320.16541 175.4
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.