CID 5355130

Octinoxate

Structural Information

Molecular Formula
C18H26O3
SMILES
CCCCC(CC)COC(=O)/C=C/C1=CC=C(C=C1)OC
InChI
InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+
InChIKey
YBGZDTIWKVFICR-JLHYYAGUSA-N
Compound name
2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

274
References

69996
Patents

290.1882 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.19548 172.9
[M+Na]+ 313.17742 177.5
[M-H]- 289.18092 175.4
[M+NH4]+ 308.22202 188.6
[M+K]+ 329.15136 174.8
[M+H-H2O]+ 273.18546 165.7
[M+HCOO]- 335.18640 193.6
[M+CH3COO]- 349.20205 204.2
[M+Na-2H]- 311.16287 173.1
[M]+ 290.18765 178.0
[M]- 290.18875 178.0
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