CID 11745096

4-methyl-2-(2-methylpropyl)pentanoic acid

Structural Information

Molecular Formula
C10H20O2
SMILES
CC(C)CC(CC(C)C)C(=O)O
InChI
InChI=1S/C10H20O2/c1-7(2)5-9(10(11)12)6-8(3)4/h7-9H,5-6H2,1-4H3,(H,11,12)
InChIKey
NWOZQMMUMYBPML-UHFFFAOYSA-N
Compound name
4-methyl-2-(2-methylpropyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

125
Patents

172.14633 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.15361 143.2
[M+Na]+ 195.13555 147.8
[M-H]- 171.13905 141.7
[M+NH4]+ 190.18015 162.8
[M+K]+ 211.10949 147.8
[M+H-H2O]+ 155.14359 138.6
[M+HCOO]- 217.14453 160.9
[M+CH3COO]- 231.16018 183.2
[M+Na-2H]- 193.12100 142.6
[M]+ 172.14578 143.7
[M]- 172.14688 143.7
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