CID 702285

1798-99-8

Structural Information

Molecular Formula
C8H7BrO3
SMILES
C1=CC(=CC(=C1)Br)OCC(=O)O
InChI
InChI=1S/C8H7BrO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
CRKQPDCSWOJBJY-UHFFFAOYSA-N
Compound name
2-(3-bromophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

84
Patents

229.95786 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.96514 138.4
[M+Na]+ 252.94708 149.5
[M-H]- 228.95058 143.6
[M+NH4]+ 247.99168 159.2
[M+K]+ 268.92102 139.3
[M+H-H2O]+ 212.95512 138.6
[M+HCOO]- 274.95606 159.1
[M+CH3COO]- 288.97171 183.3
[M+Na-2H]- 250.93253 145.6
[M]+ 229.95731 157.8
[M]- 229.95841 157.8
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