CID 610223

95480-29-8

Structural Information

Molecular Formula
C21H24O
SMILES
CCCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)OCC
InChI
InChI=1S/C21H24O/c1-3-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(17-15-20)22-4-2/h8-11,14-17H,3-7H2,1-2H3
InChIKey
QRMMWBMCJKXXKV-UHFFFAOYSA-N
Compound name
1-ethoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

292.1827 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.18998 173.4
[M+Na]+ 315.17192 182.4
[M-H]- 291.17542 177.1
[M+NH4]+ 310.21652 187.2
[M+K]+ 331.14586 174.4
[M+H-H2O]+ 275.17996 159.5
[M+HCOO]- 337.18090 190.0
[M+CH3COO]- 351.19655 210.0
[M+Na-2H]- 313.15737 175.1
[M]+ 292.18215 170.4
[M]- 292.18325 170.4
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

patents stripe