CID 3017353

62702-36-7

Structural Information

Molecular Formula
C7H16O5
SMILES
C(COCC(COCCO)O)O
InChI
InChI=1S/C7H16O5/c8-1-3-11-5-7(10)6-12-4-2-9/h7-10H,1-6H2
InChIKey
ODMOFUHYUDOOFU-UHFFFAOYSA-N
Compound name
1,3-bis(2-hydroxyethoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

156
Patents

180.09978 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.107056 139.7
[M+Na]+ 203.088998 144.7
[M-H]- 179.092504 135.3
[M+NH4]+ 198.133603 157.4
[M+K]+ 219.062938 144.3
[M+H-H2O]+ 163.097040 134.6
[M+HCOO]- 225.097981 158.7
[M+CH3COO]- 239.113631 173.3
[M+Na-2H]- 201.074446 143.3
[M]+ 180.09923142 142.2
[M]- 180.10032858 142.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe