CID 6435522

Brn 3308564

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 161.0
[M+Na]+ 269.15121 171.2
[M+NH4]+ 264.19581 167.6
[M+K]+ 285.12515 165.5
[M-H]- 245.15471 161.1
[M+Na-2H]- 267.13666 165.4
[M]+ 246.16144 162.3
[M]- 246.16254 162.3
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.