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]+ 201.042526 139.9
[M+Na]+ 223.024468 148.0
[M-H]- 199.027974 143.1
[M+NH4]+ 218.069073 158.8
[M+K]+ 238.998408 140.4
[M+H-H2O]+ 183.032510 139.8
[M+HCOO]- 245.033451 161.7
[M+CH3COO]- 259.049101 179.7
[M+Na-2H]- 221.009916 146.5
[M]+ 200.03470142 139.4
[M]- 200.03579858 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.