CID 947062

77905-44-3

Structural Information

Molecular Formula
C11H16N2O5
SMILES
C1=CC(=C(C=C1CN(CCO)CCO)[N+](=O)[O-])O
InChI
InChI=1S/C11H16N2O5/c14-5-3-12(4-6-15)8-9-1-2-11(16)10(7-9)13(17)18/h1-2,7,14-16H,3-6,8H2
InChIKey
BJTWTFAZBOWXSI-UHFFFAOYSA-N
Compound name
4-[[bis(2-hydroxyethyl)amino]methyl]-2-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

256.10593 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11321 154.0
[M+Na]+ 279.09515 158.7
[M-H]- 255.09865 154.9
[M+NH4]+ 274.13975 168.4
[M+K]+ 295.06909 152.9
[M+H-H2O]+ 239.10319 152.0
[M+HCOO]- 301.10413 176.7
[M+CH3COO]- 315.11978 187.4
[M+Na-2H]- 277.08060 159.3
[M]+ 256.10538 153.3
[M]- 256.10648 153.3
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

No patent data available for this compound.