CID 2733451

3-amino-n,n-dimethyl-4-nitroaniline

Structural Information

Molecular Formula
C8H11N3O2
SMILES
CN(C)C1=CC(=C(C=C1)[N+](=O)[O-])N
InChI
InChI=1S/C8H11N3O2/c1-10(2)6-3-4-8(11(12)13)7(9)5-6/h3-5H,9H2,1-2H3
InChIKey
WJTOMXLUNDWLCY-UHFFFAOYSA-N
Compound name
1-N,1-N-dimethyl-4-nitrobenzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

181.08513 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.09241 135.1
[M+Na]+ 204.07435 142.0
[M-H]- 180.07785 140.2
[M+NH4]+ 199.11895 154.3
[M+K]+ 220.04829 137.5
[M+H-H2O]+ 164.08239 133.3
[M+HCOO]- 226.08333 163.0
[M+CH3COO]- 240.09898 184.1
[M+Na-2H]- 202.05980 142.1
[M]+ 181.08458 132.9
[M]- 181.08568 132.9
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