CID 160576

Pentadecanedioic acid

Structural Information

Molecular Formula
C15H28O4
SMILES
C(CCCCCCC(=O)O)CCCCCCC(=O)O
InChI
InChI=1S/C15H28O4/c16-14(17)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h1-13H2,(H,16,17)(H,18,19)
InChIKey
BTZVDPWKGXMQFW-UHFFFAOYSA-N
Compound name
pentadecanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

7859
Patents

272.19876 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.206036 170.7
[M+Na]+ 295.187978 173.2
[M-H]- 271.191484 166.5
[M+NH4]+ 290.232583 185.3
[M+K]+ 311.161918 170.5
[M+H-H2O]+ 255.196020 164.5
[M+HCOO]- 317.196961 187.8
[M+CH3COO]- 331.212611 196.8
[M+Na-2H]- 293.173426 169.4
[M]+ 272.19821142 174.6
[M]- 272.19930858 174.6
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