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]+ 241.122316 164.2
[M+Na]+ 263.104258 174.0
[M-H]- 239.107764 166.1
[M+NH4]+ 258.148863 175.8
[M+K]+ 279.078198 168.1
[M+H-H2O]+ 223.112300 149.8
[M+HCOO]- 285.113241 173.1
[M+CH3COO]- 299.128891 215.3
[M+Na-2H]- 261.089706 164.0
[M]+ 240.11449142 157.5
[M]- 240.11558858 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.