CID 53818

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

Structural Information

Molecular Formula
C14H22N2O5
SMILES
CCCOC1=C(C=C(C=C1)CN(CCO)CCO)[N+](=O)[O-]
InChI
InChI=1S/C14H22N2O5/c1-2-9-21-14-4-3-12(10-13(14)16(19)20)11-15(5-7-17)6-8-18/h3-4,10,17-18H,2,5-9,11H2,1H3
InChIKey
XGGXRCYRQWIEGS-UHFFFAOYSA-N
Compound name
2-[2-hydroxyethyl-[(3-nitro-4-propoxyphenyl)methyl]amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.15286 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.160136 168.7
[M+Na]+ 321.142078 172.4
[M-H]- 297.145584 170.3
[M+NH4]+ 316.186683 182.0
[M+K]+ 337.116018 166.8
[M+H-H2O]+ 281.150120 165.7
[M+HCOO]- 343.151061 191.7
[M+CH3COO]- 357.166711 199.1
[M+Na-2H]- 319.127526 172.7
[M]+ 298.15231142 170.8
[M]- 298.15340858 170.8
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.