CID 19261363

2-(2-acetyl-4-bromophenoxy)acetic acid

Structural Information

Molecular Formula
C10H9BrO4
SMILES
CC(=O)C1=C(C=CC(=C1)Br)OCC(=O)O
InChI
InChI=1S/C10H9BrO4/c1-6(12)8-4-7(11)2-3-9(8)15-5-10(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKey
ZPKLKLLENLTZEX-UHFFFAOYSA-N
Compound name
2-(2-acetyl-4-bromophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

49
Patents

271.9684 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.97568 147.9
[M+Na]+ 294.95762 158.8
[M-H]- 270.96112 153.0
[M+NH4]+ 290.00222 167.1
[M+K]+ 310.93156 148.5
[M+H-H2O]+ 254.96566 147.7
[M+HCOO]- 316.96660 167.2
[M+CH3COO]- 330.98225 192.1
[M+Na-2H]- 292.94307 152.3
[M]+ 271.96785 168.4
[M]- 271.96895 168.4
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