CID 3681163

N,n-diethyl-3,5-dinitrobenzamide

Structural Information

Molecular Formula
C11H13N3O5
SMILES
CCN(CC)C(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C11H13N3O5/c1-3-12(4-2)11(15)8-5-9(13(16)17)7-10(6-8)14(18)19/h5-7H,3-4H2,1-2H3
InChIKey
BQWBSYSXEQYXJI-UHFFFAOYSA-N
Compound name
N,N-diethyl-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

267.0855 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.092776 158.5
[M+Na]+ 290.074718 163.2
[M-H]- 266.078224 163.3
[M+NH4]+ 285.119323 173.0
[M+K]+ 306.048658 155.0
[M+H-H2O]+ 250.082760 160.3
[M+HCOO]- 312.083701 184.5
[M+CH3COO]- 326.099351 192.4
[M+Na-2H]- 288.060166 164.6
[M]+ 267.08495142 157.4
[M]- 267.08604858 157.4
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