CID 520987

7-phenylheptanoic acid

Structural Information

Molecular Formula
C13H18O2
SMILES
C1=CC=C(C=C1)CCCCCCC(=O)O
InChI
InChI=1S/C13H18O2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,14,15)
InChIKey
ZVSXKFNTWOIGJI-UHFFFAOYSA-N
Compound name
7-phenylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

490
Patents

206.13068 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 148.7
[M+Na]+ 229.11990 153.9
[M-H]- 205.12340 150.1
[M+NH4]+ 224.16450 166.7
[M+K]+ 245.09384 151.0
[M+H-H2O]+ 189.12794 142.4
[M+HCOO]- 251.12888 170.1
[M+CH3COO]- 265.14453 184.7
[M+Na-2H]- 227.10535 153.0
[M]+ 206.13013 149.7
[M]- 206.13123 149.7
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