CID 44224261

5-bromo-n-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide

Structural Information

Molecular Formula
C18H17BrClN3O2
SMILES
C#CCN1CCN(CC1)C2=C(C=CC=C2Cl)NC(=O)C3=CC=C(O3)Br
InChI
InChI=1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)
InChIKey
MEFJFXHHHNDHEN-UHFFFAOYSA-N
Compound name
5-bromo-N-[3-chloro-2-(4-prop-2-ynylpiperazin-1-yl)phenyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

421.01926 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.02654 187.3
[M+Na]+ 444.00848 199.4
[M-H]- 420.01198 192.1
[M+NH4]+ 439.05308 197.7
[M+K]+ 459.98242 184.4
[M+H-H2O]+ 404.01652 177.9
[M+HCOO]- 466.01746 195.7
[M+CH3COO]- 480.03311 196.2
[M+Na-2H]- 441.99393 186.5
[M]+ 421.01871 198.1
[M]- 421.01981 198.1
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

patents stripe