CID 59614601

1145784-90-2

Structural Information

Molecular Formula
C9H8BrFO2
SMILES
CC1=CC(=C(C=C1CC(=O)O)Br)F
InChI
InChI=1S/C9H8BrFO2/c1-5-2-8(11)7(10)3-6(5)4-9(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKey
GGUPVVOONMXUAA-UHFFFAOYSA-N
Compound name
2-(5-bromo-4-fluoro-2-methylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

245.96918 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.976456 142.6
[M+Na]+ 268.958398 155.2
[M-H]- 244.961904 147.0
[M+NH4]+ 264.003003 163.4
[M+K]+ 284.932338 143.8
[M+H-H2O]+ 228.966440 142.3
[M+HCOO]- 290.967381 161.7
[M+CH3COO]- 304.983031 189.0
[M+Na-2H]- 266.943846 147.3
[M]+ 245.96863142 160.6
[M]- 245.96972858 160.6
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.