CID 2794239

N-methyl-4-nitrophenethylamine hydrochloride

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CNCCC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H12N2O2/c1-10-7-6-8-2-4-9(5-3-8)11(12)13/h2-5,10H,6-7H2,1H3
InChIKey
PTPPVTUXJDJAGY-UHFFFAOYSA-N
Compound name
N-methyl-2-(4-nitrophenyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

482
Patents

180.08987 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.09715 136.7
[M+Na]+ 203.07909 143.0
[M-H]- 179.08259 140.4
[M+NH4]+ 198.12369 155.7
[M+K]+ 219.05303 137.3
[M+H-H2O]+ 163.08713 135.1
[M+HCOO]- 225.08807 163.5
[M+CH3COO]- 239.10372 178.5
[M+Na-2H]- 201.06454 145.2
[M]+ 180.08932 135.2
[M]- 180.09042 135.2
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

patents stripe