CID 109330

6-butyl-6-hydroxy-5-dodecanone

Structural Information

Molecular Formula
C16H32O2
SMILES
CCCCCCC(CCCC)(C(=O)CCCC)O
InChI
InChI=1S/C16H32O2/c1-4-7-10-11-14-16(18,13-9-6-3)15(17)12-8-5-2/h18H,4-14H2,1-3H3
InChIKey
LDVLAXPNJNJKCY-UHFFFAOYSA-N
Compound name
6-butyl-6-hydroxydodecan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.24023 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.24751 170.1
[M+Na]+ 279.22945 173.3
[M-H]- 255.23295 167.5
[M+NH4]+ 274.27405 186.7
[M+K]+ 295.20339 170.8
[M+H-H2O]+ 239.23749 164.7
[M+HCOO]- 301.23843 187.3
[M+CH3COO]- 315.25408 198.9
[M+Na-2H]- 277.21490 170.8
[M]+ 256.23968 174.4
[M]- 256.24078 174.4
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

patents stripe