CID 57472

2-(4-bromophenyl)butanoic acid

Structural Information

Molecular Formula
C10H11BrO2
SMILES
CCC(C1=CC=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C10H11BrO2/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h3-6,9H,2H2,1H3,(H,12,13)
InChIKey
XVEFRABIRRNWFO-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

190
Patents

241.99425 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.00153 145.6
[M+Na]+ 264.98347 155.8
[M-H]- 240.98697 150.5
[M+NH4]+ 260.02807 165.9
[M+K]+ 280.95741 144.9
[M+H-H2O]+ 224.99151 145.7
[M+HCOO]- 286.99245 164.4
[M+CH3COO]- 301.00810 187.9
[M+Na-2H]- 262.96892 150.5
[M]+ 241.99370 163.7
[M]- 241.99480 163.7
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