CID 24212800

853331-28-9

Structural Information

Molecular Formula
C15H14BrNO4
SMILES
C1=CC(=CC=C1C2=CC=C(O2)CCC(=O)NCC(=O)O)Br
InChI
InChI=1S/C15H14BrNO4/c16-11-3-1-10(2-4-11)13-7-5-12(21-13)6-8-14(18)17-9-15(19)20/h1-5,7H,6,8-9H2,(H,17,18)(H,19,20)
InChIKey
RHTRATSGFCTQAI-UHFFFAOYSA-N
Compound name
2-[3-[5-(4-bromophenyl)furan-2-yl]propanoylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.01062 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.01790 175.2
[M+Na]+ 373.99984 184.1
[M-H]- 350.00334 183.5
[M+NH4]+ 369.04444 191.1
[M+K]+ 389.97378 173.6
[M+H-H2O]+ 334.00788 173.5
[M+HCOO]- 396.00882 195.0
[M+CH3COO]- 410.02447 206.3
[M+Na-2H]- 371.98529 177.8
[M]+ 351.01007 195.3
[M]- 351.01117 195.3
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.