CID 91169

2-methyltridecanoic acid

Structural Information

Molecular Formula
C14H28O2
SMILES
CCCCCCCCCCCC(C)C(=O)O
InChI
InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13(2)14(15)16/h13H,3-12H2,1-2H3,(H,15,16)
InChIKey
FZUUHEZQCQGYNX-UHFFFAOYSA-N
Compound name
2-methyltridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

584
Patents

228.20892 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.21620 159.8
[M+Na]+ 251.19814 167.6
[M+NH4]+ 246.24274 165.8
[M+K]+ 267.17208 161.6
[M-H]- 227.20164 157.9
[M+Na-2H]- 249.18359 160.4
[M]+ 228.20837 160.0
[M]- 228.20947 160.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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