CID 66101

N-methyl-2,4,6-trinitroaniline

Structural Information

Molecular Formula
C7H6N4O6
SMILES
CNC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3
InChIKey
CFYAUGJHWXGWHI-UHFFFAOYSA-N
Compound name
N-methyl-2,4,6-trinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

65
Patents

242.02873 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.036006 149.5
[M+Na]+ 265.017948 154.5
[M-H]- 241.021454 191.7
[M+NH4]+ 260.062553 193.1
[M+K]+ 280.991888 141.8
[M+H-H2O]+ 225.025990 155.4
[M+HCOO]- 287.026931 207.3
[M+CH3COO]- 301.042581 181.3
[M+Na-2H]- 263.003396 159.5
[M]+ 242.02818142 178.6
[M]- 242.02927858 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