CID 736919

2-[(4-bromophenyl)formamido]acetic acid

Structural Information

Molecular Formula
C9H8BrNO3
SMILES
C1=CC(=CC=C1C(=O)NCC(=O)O)Br
InChI
InChI=1S/C9H8BrNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
InChIKey
PTMXKRQZWGCWGZ-UHFFFAOYSA-N
Compound name
2-[(4-bromobenzoyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

256.96875 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.97603 145.9
[M+Na]+ 279.95797 155.6
[M-H]- 255.96147 150.7
[M+NH4]+ 275.00257 165.0
[M+K]+ 295.93191 144.6
[M+H-H2O]+ 239.96601 145.0
[M+HCOO]- 301.96695 166.2
[M+CH3COO]- 315.98260 190.2
[M+Na-2H]- 277.94342 151.5
[M]+ 256.96820 163.4
[M]- 256.96930 163.4
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