CID 24212799

853331-26-7

Structural Information

Molecular Formula
C16H16BrNO4
SMILES
COC(=O)CNC(=O)CCC1=CC=C(O1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H16BrNO4/c1-21-16(20)10-18-15(19)9-7-13-6-8-14(22-13)11-2-4-12(17)5-3-11/h2-6,8H,7,9-10H2,1H3,(H,18,19)
InChIKey
OEOJWBBXFNENGS-UHFFFAOYSA-N
Compound name
methyl 2-[3-[5-(4-bromophenyl)furan-2-yl]propanoylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.02628 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.03356 179.5
[M+Na]+ 388.01550 188.6
[M-H]- 364.01900 189.0
[M+NH4]+ 383.06010 195.6
[M+K]+ 403.98944 178.7
[M+H-H2O]+ 348.02354 177.5
[M+HCOO]- 410.02448 200.5
[M+CH3COO]- 424.04013 210.7
[M+Na-2H]- 386.00095 182.1
[M]+ 365.02573 201.7
[M]- 365.02683 201.7
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.