CID 5312892

12-methyl-10-oxo-tridecanoic acid

Structural Information

Molecular Formula
C14H26O3
SMILES
CC(C)CC(=O)CCCCCCCCC(=O)O
InChI
InChI=1S/C14H26O3/c1-12(2)11-13(15)9-7-5-3-4-6-8-10-14(16)17/h12H,3-11H2,1-2H3,(H,16,17)
InChIKey
GPDNBRNVGBBFDP-UHFFFAOYSA-N
Compound name
12-methyl-10-oxotridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

242.1882 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.19548 163.3
[M+Na]+ 265.17742 166.6
[M-H]- 241.18092 160.9
[M+NH4]+ 260.22202 179.9
[M+K]+ 281.15136 165.0
[M+H-H2O]+ 225.18546 157.6
[M+HCOO]- 287.18640 181.1
[M+CH3COO]- 301.20205 195.3
[M+Na-2H]- 263.16287 161.8
[M]+ 242.18765 166.7
[M]- 242.18875 166.7
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