CID 5312749

3-hydroxytridecanoic acid

Structural Information

Molecular Formula
C13H26O3
SMILES
CCCCCCCCCCC(CC(=O)O)O
InChI
InChI=1S/C13H26O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h12,14H,2-11H2,1H3,(H,15,16)
InChIKey
CWSNHZHHWHLJIM-UHFFFAOYSA-N
Compound name
3-hydroxytridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

270
Patents

230.1882 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.19548 160.7
[M+Na]+ 253.17742 164.0
[M-H]- 229.18092 157.0
[M+NH4]+ 248.22202 177.3
[M+K]+ 269.15136 161.8
[M+H-H2O]+ 213.18546 155.2
[M+HCOO]- 275.18640 178.1
[M+CH3COO]- 289.20205 189.7
[M+Na-2H]- 251.16287 160.4
[M]+ 230.18765 163.1
[M]- 230.18875 163.1
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