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
8
Annotation Hits

438
References

79114
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 120.8
[M+Na]+ 128.06820 127.0
[M-H]- 104.07170 118.4
[M+NH4]+ 123.11280 142.2
[M+K]+ 144.04214 126.3
[M+H-H2O]+ 88.076240 116.4
[M+HCOO]- 150.07718 143.6
[M+CH3COO]- 164.09283 164.6
[M+Na-2H]- 126.05365 128.0
[M]+ 105.07843 119.5
[M]- 105.07953 119.5
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