CID 58839550

Bep3pa

Structural Information

Molecular Formula
C21H22
SMILES
CCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)CCC=C
InChI
InChI=1S/C21H22/c1-3-5-7-19-10-14-21(15-11-19)17-16-20-12-8-18(6-4-2)9-13-20/h3,8-15H,1,4-7H2,2H3
InChIKey
UDROTCMWUURXKW-UHFFFAOYSA-N
Compound name
1-but-3-enyl-4-[2-(4-propylphenyl)ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

274.17215 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.17943 170.4
[M+Na]+ 297.16137 179.8
[M-H]- 273.16487 174.1
[M+NH4]+ 292.20597 184.9
[M+K]+ 313.13531 170.6
[M+H-H2O]+ 257.16941 156.8
[M+HCOO]- 319.17035 186.9
[M+CH3COO]- 333.18600 207.6
[M+Na-2H]- 295.14682 172.1
[M]+ 274.17160 165.5
[M]- 274.17270 165.5
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