CID 60155445

2-(2-bromo-6-fluoro-4-methylphenyl)acetic acid

Structural Information

Molecular Formula
C9H8BrFO2
SMILES
CC1=CC(=C(C(=C1)Br)CC(=O)O)F
InChI
InChI=1S/C9H8BrFO2/c1-5-2-7(10)6(4-9(12)13)8(11)3-5/h2-3H,4H2,1H3,(H,12,13)
InChIKey
VKOQAAFMMZYDRB-UHFFFAOYSA-N
Compound name
2-(2-bromo-6-fluoro-4-methylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

245.96918 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.97646 142.6
[M+Na]+ 268.95840 155.2
[M-H]- 244.96190 147.0
[M+NH4]+ 264.00300 163.4
[M+K]+ 284.93234 143.8
[M+H-H2O]+ 228.96644 142.3
[M+HCOO]- 290.96738 161.7
[M+CH3COO]- 304.98303 189.0
[M+Na-2H]- 266.94385 147.3
[M]+ 245.96863 160.6
[M]- 245.96973 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

patents stripe