CID 60794349

2-[(3-bromophenyl)methyl]-4-methylpentanoic acid

Structural Information

Molecular Formula
C13H17BrO2
SMILES
CC(C)CC(CC1=CC(=CC=C1)Br)C(=O)O
InChI
InChI=1S/C13H17BrO2/c1-9(2)6-11(13(15)16)7-10-4-3-5-12(14)8-10/h3-5,8-9,11H,6-7H2,1-2H3,(H,15,16)
InChIKey
ITEGDFSRLXAEGQ-UHFFFAOYSA-N
Compound name
2-[(3-bromophenyl)methyl]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.0412 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.04848 159.8
[M+Na]+ 307.03042 168.5
[M-H]- 283.03392 164.2
[M+NH4]+ 302.07502 178.5
[M+K]+ 323.00436 157.4
[M+H-H2O]+ 267.03846 159.4
[M+HCOO]- 329.03940 176.7
[M+CH3COO]- 343.05505 197.2
[M+Na-2H]- 305.01587 161.9
[M]+ 284.04065 178.3
[M]- 284.04175 178.3
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

No patent data available for this compound.