CID 236318

6332-77-0

Structural Information

Molecular Formula
C8H11N3O2
SMILES
C1=CC(=CC=C1NCCN)[N+](=O)[O-]
InChI
InChI=1S/C8H11N3O2/c9-5-6-10-7-1-3-8(4-2-7)11(12)13/h1-4,10H,5-6,9H2
InChIKey
CGTJUSQJKFEMEI-UHFFFAOYSA-N
Compound name
N'-(4-nitrophenyl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

149
Patents

181.08513 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.09241 134.5
[M+Na]+ 204.07435 140.3
[M-H]- 180.07785 137.7
[M+NH4]+ 199.11895 152.7
[M+K]+ 220.04829 134.4
[M+H-H2O]+ 164.08239 132.6
[M+HCOO]- 226.08333 161.9
[M+CH3COO]- 240.09898 179.5
[M+Na-2H]- 202.05980 143.0
[M]+ 181.08458 130.8
[M]- 181.08568 130.8
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