CID 143696

3-methyldecanoic acid

Structural Information

Molecular Formula
C11H22O2
SMILES
CCCCCCCC(C)CC(=O)O
InChI
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-10(2)9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKey
ZGDHFHMCRRTRAW-UHFFFAOYSA-N
Compound name
3-methyldecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

217
Patents

186.16199 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.16927 148.0
[M+Na]+ 209.15121 152.6
[M-H]- 185.15471 146.2
[M+NH4]+ 204.19581 167.2
[M+K]+ 225.12515 151.4
[M+H-H2O]+ 169.15925 143.0
[M+HCOO]- 231.16019 167.4
[M+CH3COO]- 245.17584 184.3
[M+Na-2H]- 207.13666 149.4
[M]+ 186.16144 150.2
[M]- 186.16254 150.2
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

patents stripe