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]+ 224.13936 148.9
[M+Na]+ 246.12130 154.3
[M-H]- 222.12480 152.0
[M+NH4]+ 241.16590 165.8
[M+K]+ 262.09524 147.7
[M+H-H2O]+ 206.12934 146.6
[M+HCOO]- 268.13028 175.3
[M+CH3COO]- 282.14593 189.9
[M+Na-2H]- 244.10675 155.1
[M]+ 223.13153 146.6
[M]- 223.13263 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

No patent data available for this compound.