CID 192736

Sodium 3,7,11-trimethyldodecanoate

Structural Information

Molecular Formula
C15H30O2
SMILES
CC(C)CCCC(C)CCCC(C)CC(=O)O
InChI
InChI=1S/C15H30O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h12-14H,5-11H2,1-4H3,(H,16,17)
InChIKey
XXCXRVNSUQAYMM-UHFFFAOYSA-N
Compound name
3,7,11-trimethyldodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

242.22458 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.23186 164.3
[M+Na]+ 265.21380 171.3
[M+NH4]+ 260.25840 170.0
[M+K]+ 281.18774 166.7
[M-H]- 241.21730 161.9
[M+Na-2H]- 263.19925 164.0
[M]+ 242.22403 164.2
[M]- 242.22513 164.2
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

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