CID 92007

Unii-4a0ncj6rd6

Structural Information

Molecular Formula
C9H20O7
SMILES
C(C(COCC(COCC(CO)O)O)O)O
InChI
InChI=1S/C9H20O7/c10-1-7(12)3-15-5-9(14)6-16-4-8(13)2-11/h7-14H,1-6H2
InChIKey
AGNTUZCMJBTHOG-UHFFFAOYSA-N
Compound name
3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

19505
Patents

240.1209 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.12818 154.6
[M+Na]+ 263.11012 157.1
[M-H]- 239.11362 147.0
[M+NH4]+ 258.15472 168.1
[M+K]+ 279.08406 156.8
[M+H-H2O]+ 223.11816 149.1
[M+HCOO]- 285.11910 168.4
[M+CH3COO]- 299.13475 180.9
[M+Na-2H]- 261.09557 153.8
[M]+ 240.12035 155.6
[M]- 240.12145 155.6
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