CID 21717

2-phenylheptanoic acid

Structural Information

Molecular Formula
C13H18O2
SMILES
CCCCCC(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C13H18O2/c1-2-3-5-10-12(13(14)15)11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10H2,1H3,(H,14,15)
InChIKey
LHDANYVMYMTDHJ-UHFFFAOYSA-N
Compound name
2-phenylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

206.13068 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 149.0
[M+Na]+ 229.11990 154.0
[M-H]- 205.12340 150.6
[M+NH4]+ 224.16450 167.0
[M+K]+ 245.09384 151.6
[M+H-H2O]+ 189.12794 142.8
[M+HCOO]- 251.12888 169.4
[M+CH3COO]- 265.14453 185.6
[M+Na-2H]- 227.10535 152.0
[M]+ 206.13013 149.4
[M]- 206.13123 149.4
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