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

193
Patents

172.14633 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.153606 143.4
[M+Na]+ 195.135548 148.3
[M-H]- 171.139054 141.9
[M+NH4]+ 190.180153 163.1
[M+K]+ 211.109488 147.8
[M+H-H2O]+ 155.143590 138.7
[M+HCOO]- 217.144531 162.1
[M+CH3COO]- 231.160181 182.2
[M+Na-2H]- 193.120996 144.1
[M]+ 172.14578142 144.6
[M]- 172.14687858 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