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

1
Patents

256.10593 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.113206 154.0
[M+Na]+ 279.095148 158.7
[M-H]- 255.098654 154.9
[M+NH4]+ 274.139753 168.4
[M+K]+ 295.069088 152.9
[M+H-H2O]+ 239.103190 152.0
[M+HCOO]- 301.104131 176.7
[M+CH3COO]- 315.119781 187.4
[M+Na-2H]- 277.080596 159.3
[M]+ 256.10538142 153.3
[M]- 256.10647858 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.