CID 6434236

Kinoprene

Structural Information

Molecular Formula
C18H28O2
SMILES
CC(C)CCCC(C)C/C=C/C(=C/C(=O)OCC#C)/C
InChI
InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+
InChIKey
FZRBKIRIBLNOAM-WHVZTFIZSA-N
Compound name
prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

8
References

11982
Patents

276.20892 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.21620 170.2
[M+Na]+ 299.19814 175.7
[M-H]- 275.20164 168.7
[M+NH4]+ 294.24274 184.7
[M+K]+ 315.17208 172.1
[M+H-H2O]+ 259.20618 158.5
[M+HCOO]- 321.20712 182.5
[M+CH3COO]- 335.22277 209.9
[M+Na-2H]- 297.18359 166.4
[M]+ 276.20837 167.9
[M]- 276.20947 167.9
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