CID 83954890

2305254-00-4

Structural Information

Molecular Formula
C8H9ClN2O2
SMILES
C1=CC(=C(C=C1CCN)[N+](=O)[O-])Cl
InChI
InChI=1S/C8H9ClN2O2/c9-7-2-1-6(3-4-10)5-8(7)11(12)13/h1-2,5H,3-4,10H2
InChIKey
DXNPBTRGBSRSFD-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-nitrophenyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.03525 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.04253 139.9
[M+Na]+ 223.02447 148.0
[M-H]- 199.02797 143.1
[M+NH4]+ 218.06907 158.8
[M+K]+ 238.99841 140.4
[M+H-H2O]+ 183.03251 139.8
[M+HCOO]- 245.03345 161.7
[M+CH3COO]- 259.04910 179.7
[M+Na-2H]- 221.00992 146.5
[M]+ 200.03470 139.4
[M]- 200.03580 139.4
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.