CID 6481639

5,7,7-trimethyl-2-phosphono-octanoic acid

Structural Information

Molecular Formula
C11H23O5P
SMILES
CC(CCC(C(=O)O)P(=O)(O)O)CC(C)(C)C
InChI
InChI=1S/C11H23O5P/c1-8(7-11(2,3)4)5-6-9(10(12)13)17(14,15)16/h8-9H,5-7H2,1-4H3,(H,12,13)(H2,14,15,16)
InChIKey
BREBBPMKQJJTPR-UHFFFAOYSA-N
Compound name
5,7,7-trimethyl-2-phosphonooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

266.1283 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13558 166.5
[M+Na]+ 289.11752 170.5
[M-H]- 265.12102 161.1
[M+NH4]+ 284.16212 181.5
[M+K]+ 305.09146 169.9
[M+H-H2O]+ 249.12556 160.4
[M+HCOO]- 311.12650 184.8
[M+CH3COO]- 325.14215 192.4
[M+Na-2H]- 287.10297 164.6
[M]+ 266.12775 168.3
[M]- 266.12885 168.3
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

No patent data available for this compound.