CID 19042288

2-[(2-bromophenyl)methyl]butanoic acid

Structural Information

Molecular Formula
C11H13BrO2
SMILES
CCC(CC1=CC=CC=C1Br)C(=O)O
InChI
InChI=1S/C11H13BrO2/c1-2-8(11(13)14)7-9-5-3-4-6-10(9)12/h3-6,8H,2,7H2,1H3,(H,13,14)
InChIKey
OVAGFYDXXAKLHT-UHFFFAOYSA-N
Compound name
2-[(2-bromophenyl)methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
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 150.3
[M+Na]+ 278.99912 160.0
[M-H]- 255.00262 155.0
[M+NH4]+ 274.04372 170.1
[M+K]+ 294.97306 149.0
[M+H-H2O]+ 239.00716 150.2
[M+HCOO]- 301.00810 168.8
[M+CH3COO]- 315.02375 190.7
[M+Na-2H]- 276.98457 154.6
[M]+ 256.00935 168.7
[M]- 256.01045 168.7
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