CID 22619918

3-(3-nitrophenyl)propan-1-amine hydrochloride

Structural Information

Molecular Formula
C9H12N2O2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CCCN
InChI
InChI=1S/C9H12N2O2/c10-6-2-4-8-3-1-5-9(7-8)11(12)13/h1,3,5,7H,2,4,6,10H2
InChIKey
AQHGANCIALTFMZ-UHFFFAOYSA-N
Compound name
3-(3-nitrophenyl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

180.08987 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 137.1
[M+Na]+ 203.079088 143.4
[M-H]- 179.082594 140.3
[M+NH4]+ 198.123693 155.8
[M+K]+ 219.053028 137.3
[M+H-H2O]+ 163.087130 135.6
[M+HCOO]- 225.088071 163.3
[M+CH3COO]- 239.103721 177.8
[M+Na-2H]- 201.064536 144.6
[M]+ 180.08932142 134.6
[M]- 180.09041858 134.6
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

patents stripe