CID 204478

2,2,7,7-tetramethyloctanedioic acid

Structural Information

Molecular Formula
C12H22O4
SMILES
CC(C)(CCCCC(C)(C)C(=O)O)C(=O)O
InChI
InChI=1S/C12H22O4/c1-11(2,9(13)14)7-5-6-8-12(3,4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKey
HTGDDXZLPDBWRI-UHFFFAOYSA-N
Compound name
2,2,7,7-tetramethyloctanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

230.15181 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.159086 154.5
[M+Na]+ 253.141028 159.3
[M-H]- 229.144534 151.6
[M+NH4]+ 248.185633 171.2
[M+K]+ 269.114968 158.3
[M+H-H2O]+ 213.149070 150.6
[M+HCOO]- 275.150011 169.6
[M+CH3COO]- 289.165661 188.6
[M+Na-2H]- 251.126476 157.0
[M]+ 230.15126142 156.4
[M]- 230.15235858 156.4
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