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]+ 299.16014 168.7
[M+Na]+ 321.14208 172.4
[M-H]- 297.14558 170.3
[M+NH4]+ 316.18668 182.0
[M+K]+ 337.11602 166.8
[M+H-H2O]+ 281.15012 165.7
[M+HCOO]- 343.15106 191.7
[M+CH3COO]- 357.16671 199.1
[M+Na-2H]- 319.12753 172.7
[M]+ 298.15231 170.8
[M]- 298.15341 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.