CID 42151

Methyl 2,5-octadecadiynoate

Structural Information

Molecular Formula
C19H30O2
SMILES
CCCCCCCCCCCCC#CCC#CC(=O)OC
InChI
InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-13,16H2,1-2H3
InChIKey
XQDLQQYTXOVDQQ-UHFFFAOYSA-N
Compound name
methyl octadeca-2,5-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

290.22458 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.231856 169.5
[M+Na]+ 313.213798 176.8
[M-H]- 289.217304 169.6
[M+NH4]+ 308.258403 180.3
[M+K]+ 329.187738 172.4
[M+H-H2O]+ 273.221840 155.4
[M+HCOO]- 335.222781 177.3
[M+CH3COO]- 349.238431 222.5
[M+Na-2H]- 311.199246 168.1
[M]+ 290.22403142 165.5
[M]- 290.22512858 165.5
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