CID 21576626

25297-16-9

Structural Information

Molecular Formula
C9H9BrO2
SMILES
CC1=CC=C(C=C1)C(C(=O)O)Br
InChI
InChI=1S/C9H9BrO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8H,1H3,(H,11,12)
InChIKey
PNPMVQRILWFYCW-UHFFFAOYSA-N
Compound name
2-bromo-2-(4-methylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

227.97859 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 138.1
[M+Na]+ 250.96781 140.9
[M+NH4]+ 246.01241 142.6
[M+K]+ 266.94175 142.0
[M-H]- 226.97131 137.9
[M+Na-2H]- 248.95326 141.2
[M]+ 227.97804 137.2
[M]- 227.97914 137.2
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

patents stripe