CID 373288

Nsc649437

Structural Information

Molecular Formula
C16H16O2
SMILES
COC(=O)C1=CC=CC=C1C#CCCCCC#C
InChI
InChI=1S/C16H16O2/c1-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16(17)18-2/h1,9-10,12-13H,4-7H2,2H3
InChIKey
MPQDPTXPCUYGHH-UHFFFAOYSA-N
Compound name
methyl 2-octa-1,7-diynylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.11504 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.12232 164.2
[M+Na]+ 263.10426 174.0
[M-H]- 239.10776 166.1
[M+NH4]+ 258.14886 175.8
[M+K]+ 279.07820 168.1
[M+H-H2O]+ 223.11230 149.8
[M+HCOO]- 285.11324 173.1
[M+CH3COO]- 299.12889 215.3
[M+Na-2H]- 261.08971 164.0
[M]+ 240.11449 157.5
[M]- 240.11559 157.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.