CID 457622

Benzenemethanamine, 3-chloro-n-ethyl-5-nitro-

Structural Information

Molecular Formula
C9H11ClN2O2
SMILES
CCNCC1=CC(=CC(=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C9H11ClN2O2/c1-2-11-6-7-3-8(10)5-9(4-7)12(13)14/h3-5,11H,2,6H2,1H3
InChIKey
MARLMDUKNXOVCF-UHFFFAOYSA-N
Compound name
N-[(3-chloro-5-nitrophenyl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

214.0509 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.05818 144.4
[M+Na]+ 237.04012 152.0
[M-H]- 213.04362 147.9
[M+NH4]+ 232.08472 163.0
[M+K]+ 253.01406 144.5
[M+H-H2O]+ 197.04816 144.0
[M+HCOO]- 259.04910 166.4
[M+CH3COO]- 273.06475 183.5
[M+Na-2H]- 235.02557 151.4
[M]+ 214.05035 145.2
[M]- 214.05145 145.2
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.