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]+ 379.335916 191.5
[M+Na]+ 401.317858 198.8
[M-H]- 377.321364 192.7
[M+NH4]+ 396.362463 200.0
[M+K]+ 417.291798 191.1
[M+H-H2O]+ 361.325900 176.6
[M+HCOO]- 423.326841 197.0
[M+CH3COO]- 437.342491 238.5
[M+Na-2H]- 399.303306 185.9
[M]+ 378.32809142 186.5
[M]- 378.32918858 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.