CID 16217779

211809-67-5

Structural Information

Molecular Formula
C28H42
SMILES
CCCCC(CC)CC1=CC(=C(C=C1C#CC)CC(CC)CCCC)C#CC
InChI
InChI=1S/C28H42/c1-7-13-17-23(11-5)19-27-21-26(16-10-4)28(22-25(27)15-9-3)20-24(12-6)18-14-8-2/h21-24H,7-8,11-14,17-20H2,1-6H3
InChIKey
CWDFKLNDSGZYPM-UHFFFAOYSA-N
Compound name
1,4-bis(2-ethylhexyl)-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

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.33592 191.5
[M+Na]+ 401.31786 198.8
[M-H]- 377.32136 192.7
[M+NH4]+ 396.36246 200.0
[M+K]+ 417.29180 191.1
[M+H-H2O]+ 361.32590 176.6
[M+HCOO]- 423.32684 197.0
[M+CH3COO]- 437.34249 238.5
[M+Na-2H]- 399.30331 185.9
[M]+ 378.32809 186.4
[M]- 378.32919 186.5
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

No patent data available for this compound.