CID 53789487

2-(propan-2-yl)heptanoic acid

Structural Information

Molecular Formula
C10H20O2
SMILES
CCCCCC(C(C)C)C(=O)O
InChI
InChI=1S/C10H20O2/c1-4-5-6-7-9(8(2)3)10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)
InChIKey
FAVDADINLFSWCI-UHFFFAOYSA-N
Compound name
2-propan-2-ylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

171
Patents

172.14633 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.15361 143.4
[M+Na]+ 195.13555 148.3
[M-H]- 171.13905 141.9
[M+NH4]+ 190.18015 163.1
[M+K]+ 211.10949 147.8
[M+H-H2O]+ 155.14359 138.7
[M+HCOO]- 217.14453 162.1
[M+CH3COO]- 231.16018 182.2
[M+Na-2H]- 193.12100 144.1
[M]+ 172.14578 144.6
[M]- 172.14688 144.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe