CID 4263195

2,5-dibromophenylacetic acid

Structural Information

Molecular Formula

C₈H₆Br₂O₂

SMILES

C1=CC(=C(C=C1Br)CC(=O)O)Br

InChI

InChI=1S/C8H6Br2O2/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)

InChIKey

NKZKFWYEXDBOTP-UHFFFAOYSA-N

Compound name

2-(2,5-dibromophenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 291.87344 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	292.88072	138.8
[M+Na]+	314.86266	149.7
[M-H]-	290.86616	144.7
[M+NH4]+	309.90726	157.6
[M+K]+	330.83660	134.2
[M+H-H2O]+	274.87070	146.9
[M+HCOO]-	336.87164	154.0
[M+CH3COO]-	350.88729	200.4
[M+Na-2H]-	312.84811	145.1
[M]+	291.87289	172.5
[M]-	291.87399	172.5

Literature stripe

literature stripe

Patent stripe

patents stripe