CID 16217729

2,5-dioctyl-1,4-di-1-propynylbenzene

Structural Information

Molecular Formula
C28H42
SMILES
CCCCCCCCC1=CC(=C(C=C1C#CC)CCCCCCCC)C#CC
InChI
InChI=1S/C28H42/c1-5-9-11-13-15-17-21-27-23-26(20-8-4)28(24-25(27)19-7-3)22-18-16-14-12-10-6-2/h23-24H,5-6,9-18,21-22H2,1-4H3
InChIKey
SKVLNUXBFHZNAZ-UHFFFAOYSA-N
Compound name
1,4-dioctyl-2,5-bis(prop-1-ynyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.32864 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.33592 188.4
[M+Na]+ 401.31786 196.2
[M-H]- 377.32136 189.6
[M+NH4]+ 396.36246 197.1
[M+K]+ 417.29180 187.9
[M+H-H2O]+ 361.32590 173.4
[M+HCOO]- 423.32684 195.4
[M+CH3COO]- 437.34249 237.5
[M+Na-2H]- 399.30331 184.7
[M]+ 378.32809 184.4
[M]- 378.32919 184.4
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

No patent data available for this compound.