CID 9543658

2-methyl-tridecanedioic acid

Structural Information

Molecular Formula
C14H26O4
SMILES
CC(CCCCCCCCCCC(=O)O)C(=O)O
InChI
InChI=1S/C14H26O4/c1-12(14(17)18)10-8-6-4-2-3-5-7-9-11-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18)
InChIKey
BNDKRNYIWRVFJZ-UHFFFAOYSA-N
Compound name
2-methyltridecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

258.1831 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.19038 166.6
[M+Na]+ 281.17232 169.4
[M-H]- 257.17582 162.6
[M+NH4]+ 276.21692 181.7
[M+K]+ 297.14626 167.4
[M+H-H2O]+ 241.18036 160.8
[M+HCOO]- 303.18130 183.0
[M+CH3COO]- 317.19695 194.7
[M+Na-2H]- 279.15777 164.6
[M]+ 258.18255 169.4
[M]- 258.18365 169.4
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