CID 11680443

5-(3-bromophenyl)pentanoic acid

Structural Information

Molecular Formula
C11H13BrO2
SMILES
C1=CC(=CC(=C1)Br)CCCCC(=O)O
InChI
InChI=1S/C11H13BrO2/c12-10-6-3-5-9(8-10)4-1-2-7-11(13)14/h3,5-6,8H,1-2,4,7H2,(H,13,14)
InChIKey
NKXZWOVJAKICNE-UHFFFAOYSA-N
Compound name
5-(3-bromophenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

171
Patents

256.0099 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.01718 149.8
[M+Na]+ 278.99912 159.9
[M-H]- 255.00262 154.5
[M+NH4]+ 274.04372 169.7
[M+K]+ 294.97306 148.3
[M+H-H2O]+ 239.00716 149.7
[M+HCOO]- 301.00810 169.3
[M+CH3COO]- 315.02375 189.9
[M+Na-2H]- 276.98457 155.4
[M]+ 256.00935 168.9
[M]- 256.01045 168.9
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