CID 5276856

N'-(4-ethyl-2-nitro-phenyl)propane-1,3-diamine

Structural Information

Molecular Formula
C11H17N3O2
SMILES
CCC1=CC(=C(C=C1)NCCCN)[N+](=O)[O-]
InChI
InChI=1S/C11H17N3O2/c1-2-9-4-5-10(13-7-3-6-12)11(8-9)14(15)16/h4-5,8,13H,2-3,6-7,12H2,1H3
InChIKey
QCCCNIIHZLDCEL-UHFFFAOYSA-N
Compound name
N'-(4-ethyl-2-nitrophenyl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

223.13208 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.139356 148.9
[M+Na]+ 246.121298 154.3
[M-H]- 222.124804 152.0
[M+NH4]+ 241.165903 165.8
[M+K]+ 262.095238 147.7
[M+H-H2O]+ 206.129340 146.6
[M+HCOO]- 268.130281 175.3
[M+CH3COO]- 282.145931 189.9
[M+Na-2H]- 244.106746 155.1
[M]+ 223.13153142 146.6
[M]- 223.13262858 146.6
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