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]+ 379.335916 188.4
[M+Na]+ 401.317858 196.2
[M-H]- 377.321364 189.6
[M+NH4]+ 396.362463 197.1
[M+K]+ 417.291798 187.9
[M+H-H2O]+ 361.325900 173.4
[M+HCOO]- 423.326841 195.4
[M+CH3COO]- 437.342491 237.5
[M+Na-2H]- 399.303306 184.7
[M]+ 378.32809142 184.4
[M]- 378.32918858 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.