CID 88167110

4,9-dimethyldecanoic acid

Structural Information

Molecular Formula
C12H24O2
SMILES
CC(C)CCCCC(C)CCC(=O)O
InChI
InChI=1S/C12H24O2/c1-10(2)6-4-5-7-11(3)8-9-12(13)14/h10-11H,4-9H2,1-3H3,(H,13,14)
InChIKey
ROSUZCIPJNWOTA-UHFFFAOYSA-N
Compound name
4,9-dimethyldecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

200.17763 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.18491 152.8
[M+Na]+ 223.16685 156.8
[M-H]- 199.17035 150.9
[M+NH4]+ 218.21145 171.4
[M+K]+ 239.14079 155.8
[M+H-H2O]+ 183.17489 147.7
[M+HCOO]- 245.17583 170.8
[M+CH3COO]- 259.19148 188.2
[M+Na-2H]- 221.15230 152.4
[M]+ 200.17708 154.7
[M]- 200.17818 154.7
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