CID 10459

Hexadecanedioic acid

Structural Information

Molecular Formula
C16H30O4
SMILES
C(CCCCCCCC(=O)O)CCCCCCC(=O)O
InChI
InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
InChIKey
QQHJDPROMQRDLA-UHFFFAOYSA-N
Compound name
hexadecanedioic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

29
References

18836
Patents

286.21442 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.221696 175.1
[M+Na]+ 309.203638 177.3
[M-H]- 285.207144 170.7
[M+NH4]+ 304.248243 189.2
[M+K]+ 325.177578 174.3
[M+H-H2O]+ 269.211680 168.8
[M+HCOO]- 331.212621 191.9
[M+CH3COO]- 345.228271 199.8
[M+Na-2H]- 307.189086 173.4
[M]+ 286.21387142 179.5
[M]- 286.21496858 179.5
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