CID 491037

Ethyl 2-[5-fluoro-6-(3-methylpiperazin-1-yl)-1h-benzimidazol-2-yl]acetate

Structural Information

Molecular Formula
C16H21FN4O2
SMILES
CCOC(=O)CC1=NC2=CC(=C(C=C2N1)F)N3CCNC(C3)C
InChI
InChI=1S/C16H21FN4O2/c1-3-23-16(22)8-15-19-12-6-11(17)14(7-13(12)20-15)21-5-4-18-10(2)9-21/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKey
SQAGBVRUNASLCK-UHFFFAOYSA-N
Compound name
ethyl 2-[6-fluoro-5-(3-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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 177.0
[M+Na]+ 343.15408 184.7
[M-H]- 319.15758 175.4
[M+NH4]+ 338.19868 187.5
[M+K]+ 359.12802 178.2
[M+H-H2O]+ 303.16212 166.5
[M+HCOO]- 365.16306 188.4
[M+CH3COO]- 379.17871 185.1
[M+Na-2H]- 341.13953 176.5
[M]+ 320.16431 173.9
[M]- 320.16541 173.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.