CID 12068

3,5-dinitroaniline

Structural Information

Molecular Formula
C6H5N3O4
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N
InChI
InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2
InChIKey
MPBZUKLDHPOCLS-UHFFFAOYSA-N
Compound name
3,5-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

3150
Patents

183.028 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.03528 132.9
[M+Na]+ 206.01722 139.7
[M-H]- 182.02072 136.6
[M+NH4]+ 201.06182 150.0
[M+K]+ 221.99116 130.4
[M+H-H2O]+ 166.02526 135.9
[M+HCOO]- 228.02620 160.1
[M+CH3COO]- 242.04185 172.4
[M+Na-2H]- 204.00267 142.2
[M]+ 183.02745 128.2
[M]- 183.02855 128.2
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