CID 3581192

N-(3-aminopropyl)-2-nitrobenzenamine

Structural Information

Molecular Formula
C9H13N3O2
SMILES
C1=CC=C(C(=C1)NCCCN)[N+](=O)[O-]
InChI
InChI=1S/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2
InChIKey
GVGDDEYVTBKACE-UHFFFAOYSA-N
Compound name
N'-(2-nitrophenyl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

195.10077 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.108046 139.2
[M+Na]+ 218.089988 144.6
[M-H]- 194.093494 142.3
[M+NH4]+ 213.134593 156.9
[M+K]+ 234.063928 138.4
[M+H-H2O]+ 178.098030 137.1
[M+HCOO]- 240.098971 166.3
[M+CH3COO]- 254.114621 182.6
[M+Na-2H]- 216.075436 147.2
[M]+ 195.10022142 135.9
[M]- 195.10131858 135.9
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