CID 138740167

Cpl207280

Structural Information

Molecular Formula
C18H22O3
SMILES
CC#C[C@@H](CC(=O)O)C1=CC=C(C=C1)OCC(=C(C)C)C
InChI
InChI=1S/C18H22O3/c1-5-6-16(11-18(19)20)15-7-9-17(10-8-15)21-12-14(4)13(2)3/h7-10,16H,11-12H2,1-4H3,(H,19,20)/t16-/m0/s1
InChIKey
PZCCCBKQGSMWLD-INIZCTEOSA-N
Compound name
(3S)-3-[4-(2,3-dimethylbut-2-enoxy)phenyl]hex-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

286.1569 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16418 166.8
[M+Na]+ 309.14612 176.3
[M+NH4]+ 304.19072 169.0
[M+K]+ 325.12006 168.4
[M-H]- 285.14962 158.6
[M+Na-2H]- 307.13157 166.9
[M]+ 286.15635 164.8
[M]- 286.15745 164.8
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