CID 53820

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

Structural Information

Molecular Formula
C15H24N2O5
SMILES
CC(C)COC1=C(C=C(C=C1)CN(CCO)CCO)[N+](=O)[O-]
InChI
InChI=1S/C15H24N2O5/c1-12(2)11-22-15-4-3-13(9-14(15)17(20)21)10-16(5-7-18)6-8-19/h3-4,9,12,18-19H,5-8,10-11H2,1-2H3
InChIKey
BMPJBIHNBXDKJT-UHFFFAOYSA-N
Compound name
2-[2-hydroxyethyl-[[4-(2-methylpropoxy)-3-nitrophenyl]methyl]amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.16852 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17580 173.4
[M+Na]+ 335.15774 176.5
[M-H]- 311.16124 174.9
[M+NH4]+ 330.20234 186.1
[M+K]+ 351.13168 171.2
[M+H-H2O]+ 295.16578 170.5
[M+HCOO]- 357.16672 195.1
[M+CH3COO]- 371.18237 202.8
[M+Na-2H]- 333.14319 175.7
[M]+ 312.16797 175.2
[M]- 312.16907 175.2
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.