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]+ 271.12886 159.2
[M+Na]+ 293.11080 163.8
[M-H]- 269.11430 161.2
[M+NH4]+ 288.15540 173.7
[M+K]+ 309.08474 158.6
[M+H-H2O]+ 253.11884 156.7
[M+HCOO]- 315.11978 182.9
[M+CH3COO]- 329.13543 193.1
[M+Na-2H]- 291.09625 164.3
[M]+ 270.12103 160.6
[M]- 270.12213 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.