CID 99094

4-(2-methylpentyl)benzoic acid

Structural Information

Molecular Formula
C13H18O2
SMILES
CCCC(C)CC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C13H18O2/c1-3-4-10(2)9-11-5-7-12(8-6-11)13(14)15/h5-8,10H,3-4,9H2,1-2H3,(H,14,15)
InChIKey
ITAISUHROJYPGX-UHFFFAOYSA-N
Compound name
4-(2-methylpentyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

206.13068 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 148.0
[M+Na]+ 229.11990 154.0
[M-H]- 205.12340 150.0
[M+NH4]+ 224.16450 166.4
[M+K]+ 245.09384 151.6
[M+H-H2O]+ 189.12794 142.2
[M+HCOO]- 251.12888 168.5
[M+CH3COO]- 265.14453 186.8
[M+Na-2H]- 227.10535 150.4
[M]+ 206.13013 148.8
[M]- 206.13123 148.8
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