CID 2809888

Oprea1_263031

Structural Information

Molecular Formula
C16H16N2O5
SMILES
C1OC2=C(O1)C=C(C=C2)CNCC(C3=CC(=CC=C3)[N+](=O)[O-])O
InChI
InChI=1S/C16H16N2O5/c19-14(12-2-1-3-13(7-12)18(20)21)9-17-8-11-4-5-15-16(6-11)23-10-22-15/h1-7,14,17,19H,8-10H2
InChIKey
CWYOKCMZZUYCEO-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-nitrophenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

316.10593 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.113206 169.8
[M+Na]+ 339.095148 173.7
[M-H]- 315.098654 177.0
[M+NH4]+ 334.139753 181.8
[M+K]+ 355.069088 168.6
[M+H-H2O]+ 299.103190 166.8
[M+HCOO]- 361.104131 190.7
[M+CH3COO]- 375.119781 199.6
[M+Na-2H]- 337.080596 177.1
[M]+ 316.10538142 169.5
[M]- 316.10647858 169.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.