CID 14801305

2-ethyl-2-methylheptanoic acid

Structural Information

Molecular Formula
C10H20O2
SMILES
CCCCCC(C)(CC)C(=O)O
InChI
InChI=1S/C10H20O2/c1-4-6-7-8-10(3,5-2)9(11)12/h4-8H2,1-3H3,(H,11,12)
InChIKey
KTCIQOVSDDBEIG-UHFFFAOYSA-N
Compound name
2-ethyl-2-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

825
Patents

172.14633 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.15361 142.4
[M+Na]+ 195.13555 148.1
[M-H]- 171.13905 141.0
[M+NH4]+ 190.18015 162.4
[M+K]+ 211.10949 147.2
[M+H-H2O]+ 155.14359 138.2
[M+HCOO]- 217.14453 161.6
[M+CH3COO]- 231.16018 180.8
[M+Na-2H]- 193.12100 146.4
[M]+ 172.14578 144.4
[M]- 172.14688 144.4
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