CID 6435522

2-octenoic acid, 3,7-dimethyl-7-phenyl-

Structural Information

Molecular Formula
C16H22O2
SMILES
C/C(=C/C(=O)O)/CCCC(C)(C)C1=CC=CC=C1
InChI
InChI=1S/C16H22O2/c1-13(12-15(17)18)8-7-11-16(2,3)14-9-5-4-6-10-14/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,17,18)/b13-12-
InChIKey
ZHNWDZZPTMYOST-SEYXRHQNSA-N
Compound name
(Z)-3,7-dimethyl-7-phenyloct-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.16199 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.16927 160.6
[M+Na]+ 269.15121 165.2
[M-H]- 245.15471 162.0
[M+NH4]+ 264.19581 177.2
[M+K]+ 285.12515 161.9
[M+H-H2O]+ 229.15925 154.7
[M+HCOO]- 291.16019 178.7
[M+CH3COO]- 305.17584 193.4
[M+Na-2H]- 267.13666 162.9
[M]+ 246.16144 160.9
[M]- 246.16254 160.9
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

No patent data available for this compound.