CID 348324

2,2-di(2-hexynyl)malonic acid

Structural Information

Molecular Formula
C15H20O4
SMILES
CCCC#CCC(CC#CCCC)(C(=O)O)C(=O)O
InChI
InChI=1S/C15H20O4/c1-3-5-7-9-11-15(13(16)17,14(18)19)12-10-8-6-4-2/h3-6,11-12H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
NQNDBLWCHODXBM-UHFFFAOYSA-N
Compound name
2,2-bis(hex-2-ynyl)propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.13617 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 172.2
[M+Na]+ 287.12539 179.6
[M-H]- 263.12889 171.0
[M+NH4]+ 282.16999 182.3
[M+K]+ 303.09933 176.4
[M+H-H2O]+ 247.13343 158.9
[M+HCOO]- 309.13437 177.4
[M+CH3COO]- 323.15002 214.6
[M+Na-2H]- 285.11084 170.1
[M]+ 264.13562 165.0
[M]- 264.13672 165.0
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.