CID 22908548

1-(2-(4-methoxyphenyl)ethynyl)-4-propylbenzene

Structural Information

Molecular Formula
C18H18O
SMILES
CCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)OC
InChI
InChI=1S/C18H18O/c1-3-4-15-5-7-16(8-6-15)9-10-17-11-13-18(19-2)14-12-17/h5-8,11-14H,3-4H2,1-2H3
InChIKey
NPCKVHHCQBJJIS-UHFFFAOYSA-N
Compound name
1-methoxy-4-[2-(4-propylphenyl)ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

250.13577 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.14305 161.4
[M+Na]+ 273.12499 171.7
[M-H]- 249.12849 165.7
[M+NH4]+ 268.16959 176.9
[M+K]+ 289.09893 164.4
[M+H-H2O]+ 233.13303 148.2
[M+HCOO]- 295.13397 179.0
[M+CH3COO]- 309.14962 202.0
[M+Na-2H]- 271.11044 164.7
[M]+ 250.13522 157.5
[M]- 250.13632 157.5
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