CID 5312636

10,13-nonadecadiynoic acid

Structural Information

Molecular Formula
C19H30O2
SMILES
CCCCCC#CCC#CCCCCCCCCC(=O)O
InChI
InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-5,8,11-18H2,1H3,(H,20,21)
InChIKey
RIYSVUPCBKGOGV-UHFFFAOYSA-N
Compound name
nonadeca-10,13-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

290.22458 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.231856 171.1
[M+Na]+ 313.213798 178.0
[M-H]- 289.217304 170.3
[M+NH4]+ 308.258403 181.4
[M+K]+ 329.187738 173.2
[M+H-H2O]+ 273.221840 157.2
[M+HCOO]- 335.222781 177.9
[M+CH3COO]- 349.238431 221.2
[M+Na-2H]- 311.199246 169.3
[M]+ 290.22403142 165.9
[M]- 290.22512858 165.9
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