CID 5282638

9-methylundecanoic acid

Structural Information

Molecular Formula
C12H24O2
SMILES
CCC(C)CCCCCCCC(=O)O
InChI
InChI=1S/C12H24O2/c1-3-11(2)9-7-5-4-6-8-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)
InChIKey
QZCDMZMKQOGSQO-UHFFFAOYSA-N
Compound name
9-methylundecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

200.17763 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.184906 152.7
[M+Na]+ 223.166848 156.8
[M-H]- 199.170354 150.6
[M+NH4]+ 218.211453 171.3
[M+K]+ 239.140788 155.4
[M+H-H2O]+ 183.174890 147.4
[M+HCOO]- 245.175831 171.7
[M+CH3COO]- 259.191481 187.3
[M+Na-2H]- 221.152296 153.5
[M]+ 200.17708142 155.2
[M]- 200.17817858 155.2
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