CID 53816

2,2'-((4-methoxy-3-nitrobenzyl)imino)diethanol hydrochloride

Structural Information

Molecular Formula
C12H18N2O5
SMILES
COC1=C(C=C(C=C1)CN(CCO)CCO)[N+](=O)[O-]
InChI
InChI=1S/C12H18N2O5/c1-19-12-3-2-10(8-11(12)14(17)18)9-13(4-6-15)5-7-16/h2-3,8,15-16H,4-7,9H2,1H3
InChIKey
LRCJQBCTMMEFIO-UHFFFAOYSA-N
Compound name
2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.12158 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.128856 159.2
[M+Na]+ 293.110798 163.8
[M-H]- 269.114304 161.2
[M+NH4]+ 288.155403 173.7
[M+K]+ 309.084738 158.6
[M+H-H2O]+ 253.118840 156.7
[M+HCOO]- 315.119781 182.9
[M+CH3COO]- 329.135431 193.1
[M+Na-2H]- 291.096246 164.3
[M]+ 270.12103142 160.6
[M]- 270.12212858 160.6
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

No patent data available for this compound.