CID 6076813

Nsc644647

Structural Information

Molecular Formula
C17H26O3
SMILES
C#CCCCCCCCCC/C=C\1/CC(COC1=O)O
InChI
InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-16(18)14-20-17(15)19/h1,12,16,18H,3-11,13-14H2/b15-12-
InChIKey
VMCRWNWQQGNKQV-QINSGFPZSA-N
Compound name
(3Z)-3-dodec-11-ynylidene-5-hydroxyoxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1882 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.19548 162.9
[M+Na]+ 301.17742 169.3
[M-H]- 277.18092 163.2
[M+NH4]+ 296.22202 175.7
[M+K]+ 317.15136 164.6
[M+H-H2O]+ 261.18546 150.8
[M+HCOO]- 323.18640 174.5
[M+CH3COO]- 337.20205 204.7
[M+Na-2H]- 299.16287 163.4
[M]+ 278.18765 158.1
[M]- 278.18875 158.1
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

No patent data available for this compound.