CID 22223758

9-heptacosyne

Structural Information

Molecular Formula
C27H52
SMILES
CCCCCCCCCCCCCCCCCC#CCCCCCCCC
InChI
InChI=1S/C27H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-17,19,21-27H2,1-2H3
InChIKey
ZFLCMRXQPBSJCS-UHFFFAOYSA-N
Compound name
heptacos-9-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

376.4069 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.41418 195.5
[M+Na]+ 399.39612 197.8
[M-H]- 375.39962 192.2
[M+NH4]+ 394.44072 206.9
[M+K]+ 415.37006 191.1
[M+H-H2O]+ 359.40416 182.2
[M+HCOO]- 421.40510 207.9
[M+CH3COO]- 435.42075 230.6
[M+Na-2H]- 397.38157 192.6
[M]+ 376.40635 198.2
[M]- 376.40745 198.2
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