CID 112694291

1261726-45-7

Structural Information

Molecular Formula
C9H9BrO3
SMILES
CC1=C(C=C(C=C1)C(C(=O)O)O)Br
InChI
InChI=1S/C9H9BrO3/c1-5-2-3-6(4-7(5)10)8(11)9(12)13/h2-4,8,11H,1H3,(H,12,13)
InChIKey
URQHFEZBYVGSKQ-UHFFFAOYSA-N
Compound name
2-(3-bromo-4-methylphenyl)-2-hydroxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.97351 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.98079 143.6
[M+Na]+ 266.96273 154.4
[M-H]- 242.96623 147.6
[M+NH4]+ 262.00733 163.4
[M+K]+ 282.93667 143.4
[M+H-H2O]+ 226.97077 143.9
[M+HCOO]- 288.97171 161.5
[M+CH3COO]- 302.98736 185.8
[M+Na-2H]- 264.94818 147.8
[M]+ 243.97296 161.3
[M]- 243.97406 161.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.