CID 5323841

2-(3,5-dibromophenyl)acetic acid

Structural Information

Molecular Formula
C8H6Br2O2
SMILES
C1=C(C=C(C=C1Br)Br)CC(=O)O
InChI
InChI=1S/C8H6Br2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)
InChIKey
NTQNLWCPZSORSR-UHFFFAOYSA-N
Compound name
2-(3,5-dibromophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

291.87344 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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