CID 22224231

9-pentacosyne

Structural Information

Molecular Formula
C25H48
SMILES
CCCCCCCCCCCCCCCC#CCCCCCCCC
InChI
InChI=1S/C25H48/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-17,19,21-25H2,1-2H3
InChIKey
SVFORKJCDSRQNZ-UHFFFAOYSA-N
Compound name
pentacos-9-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

348.3756 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.382876 188.1
[M+Na]+ 371.364818 191.1
[M-H]- 347.368324 185.1
[M+NH4]+ 366.409423 200.5
[M+K]+ 387.338758 184.9
[M+H-H2O]+ 331.372860 175.2
[M+HCOO]- 393.373801 201.1
[M+CH3COO]- 407.389451 225.4
[M+Na-2H]- 369.350266 186.1
[M]+ 348.37505142 190.1
[M]- 348.37614858 190.1
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

patents stripe