CID 20404

2-isopropyl-5-methylhexanoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

123
Patents

172.14633 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.153606 143.2
[M+Na]+ 195.135548 147.8
[M-H]- 171.139054 141.7
[M+NH4]+ 190.180153 162.8
[M+K]+ 211.109488 147.8
[M+H-H2O]+ 155.143590 138.6
[M+HCOO]- 217.144531 160.9
[M+CH3COO]- 231.160181 183.2
[M+Na-2H]- 193.120996 142.6
[M]+ 172.14578142 143.7
[M]- 172.14687858 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

No literature data available for this compound.

Patent stripe

patents stripe