CID 70045

N,n-diethyl-2,4-dinitroaniline

Structural Information

Molecular Formula
C10H13N3O4
SMILES
CCN(CC)C1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H13N3O4/c1-3-11(4-2)9-6-5-8(12(14)15)7-10(9)13(16)17/h5-7H,3-4H2,1-2H3
InChIKey
RAYYZJTYTUPECK-UHFFFAOYSA-N
Compound name
N,N-diethyl-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

238
Patents

239.0906 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.09788 152.4
[M+Na]+ 262.07982 157.6
[M-H]- 238.08332 157.3
[M+NH4]+ 257.12442 168.2
[M+K]+ 278.05376 149.2
[M+H-H2O]+ 222.08786 154.4
[M+HCOO]- 284.08880 179.3
[M+CH3COO]- 298.10445 188.6
[M+Na-2H]- 260.06527 159.8
[M]+ 239.09005 151.1
[M]- 239.09115 151.1
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