CID 10308106

(2e)-3-(2-oct-1-yn-1-ylphenyl)acrylic acid

Structural Information

Molecular Formula
C17H20O2
SMILES
CCCCCCC#CC1=CC=CC=C1/C=C/C(=O)O
InChI
InChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+
InChIKey
KRDSGPLHVQJFLM-BUHFOSPRSA-N
Compound name
(E)-3-(2-oct-1-ynylphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

256.14633 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.15361 163.8
[M+Na]+ 279.13555 171.9
[M-H]- 255.13905 164.0
[M+NH4]+ 274.18015 178.4
[M+K]+ 295.10949 165.5
[M+H-H2O]+ 239.14359 151.6
[M+HCOO]- 301.14453 178.8
[M+CH3COO]- 315.16018 200.3
[M+Na-2H]- 277.12100 164.6
[M]+ 256.14578 159.5
[M]- 256.14688 159.5
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