CID 6910

87-92-3

Structural Information

Molecular Formula
C12H22O6
SMILES
CCCCOC(=O)[C@@H]([C@H](C(=O)OCCCC)O)O
InChI
InChI=1S/C12H22O6/c1-3-5-7-17-11(15)9(13)10(14)12(16)18-8-6-4-2/h9-10,13-14H,3-8H2,1-2H3/t9-,10-/m1/s1
InChIKey
PCYQQSKDZQTOQG-NXEZZACHSA-N
Compound name
dibutyl (2R,3R)-2,3-dihydroxybutanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

7514
Patents

262.14163 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.148906 162.5
[M+Na]+ 285.130848 165.9
[M-H]- 261.134354 159.1
[M+NH4]+ 280.175453 177.5
[M+K]+ 301.104788 166.2
[M+H-H2O]+ 245.138890 156.8
[M+HCOO]- 307.139831 179.2
[M+CH3COO]- 321.155481 192.5
[M+Na-2H]- 283.116296 160.6
[M]+ 262.14108142 166.8
[M]- 262.14217858 166.8
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