CID 75610

N,n-dimethyl-2,4,6-trinitroaniline

Structural Information

Molecular Formula
C8H8N4O6
SMILES
CN(C)C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3
InChIKey
CHAGGWKJBGUBBJ-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2,4,6-trinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

256.04437 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.05165 187.1
[M+Na]+ 279.03359 197.4
[M-H]- 255.03709 192.1
[M+NH4]+ 274.07819 195.3
[M+K]+ 295.00753 190.7
[M+H-H2O]+ 239.04163 160.2
[M+HCOO]- 301.04257 205.2
[M+CH3COO]- 315.05822 187.4
[M+Na-2H]- 277.01904 163.3
[M]+ 256.04382 178.6
[M]- 256.04492 178.6
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