CID 90960

3,5,5-trimethylhexanoic acid

Structural Information

Molecular Formula
C9H18O2
SMILES
CC(CC(=O)O)CC(C)(C)C
InChI
InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)
InChIKey
OILUAKBAMVLXGF-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

8548
Patents

158.13068 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.13796 137.5
[M+Na]+ 181.11990 143.6
[M-H]- 157.12340 136.5
[M+NH4]+ 176.16450 158.1
[M+K]+ 197.09384 143.3
[M+H-H2O]+ 141.12794 133.7
[M+HCOO]- 203.12888 156.1
[M+CH3COO]- 217.14453 177.9
[M+Na-2H]- 179.10535 140.8
[M]+ 158.13013 138.4
[M]- 158.13123 138.4
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