CID 8113

Diethanolamine

Structural Information

Molecular Formula
C4H11NO2
SMILES
C(CO)NCCO
InChI
InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
InChIKey
ZBCBWPMODOFKDW-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethylamino)ethanol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

437
References

56593
Patents

105.07898 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 106.08626 119.6
[M+Na]+ 128.06820 128.2
[M+NH4]+ 123.11280 126.9
[M+K]+ 144.04214 123.8
[M-H]- 104.07170 118.4
[M+Na-2H]- 126.05365 122.8
[M]+ 105.07843 120.1
[M]- 105.07953 120.1
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