CID 15416243

2-benzyl-4-methylpentanoic acid

Structural Information

Molecular Formula
C13H18O2
SMILES
CC(C)CC(CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C13H18O2/c1-10(2)8-12(13(14)15)9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,14,15)
InChIKey
OSPILOQOWQWUCH-UHFFFAOYSA-N
Compound name
2-benzyl-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

250
Patents

206.13068 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 149.0
[M+Na]+ 229.119898 153.7
[M-H]- 205.123404 150.6
[M+NH4]+ 224.164503 166.9
[M+K]+ 245.093838 151.8
[M+H-H2O]+ 189.127940 143.0
[M+HCOO]- 251.128881 168.4
[M+CH3COO]- 265.144531 186.5
[M+Na-2H]- 227.105346 150.8
[M]+ 206.13013142 148.7
[M]- 206.13122858 148.7
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