CID 24892809

(s)-3-hydroxytridecan-4-one

Structural Information

Molecular Formula
C13H26O2
SMILES
CCCCCCCCCC(=O)[C@H](CC)O
InChI
InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12,14H,3-11H2,1-2H3/t12-/m0/s1
InChIKey
OWRHIIOUJRCXDH-LBPRGKRZSA-N
Compound name
(3S)-3-hydroxytridecan-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

38
References

106
Patents

214.19328 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.200556 157.3
[M+Na]+ 237.182498 161.0
[M-H]- 213.186004 155.0
[M+NH4]+ 232.227103 175.3
[M+K]+ 253.156438 159.3
[M+H-H2O]+ 197.190540 151.8
[M+HCOO]- 259.191481 176.0
[M+CH3COO]- 273.207131 190.3
[M+Na-2H]- 235.167946 157.5
[M]+ 214.19273142 160.2
[M]- 214.19382858 160.2
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