CID 630354

N-(4-acetylphenyl)-2,4,6-trinitroaniline

Structural Information

Molecular Formula
C14H10N4O7
SMILES
CC(=O)C1=CC=C(C=C1)NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H10N4O7/c1-8(19)9-2-4-10(5-3-9)15-14-12(17(22)23)6-11(16(20)21)7-13(14)18(24)25/h2-7,15H,1H3
InChIKey
MCHFZLVGUDDVRO-UHFFFAOYSA-N
Compound name
1-[4-(2,4,6-trinitroanilino)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.05496 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.06224 175.3
[M+Na]+ 369.04418 180.9
[M+NH4]+ 364.08878 184.0
[M+K]+ 385.01812 190.2
[M-H]- 345.04768 172.3
[M+Na-2H]- 367.02963 173.3
[M]+ 346.05441 177.4
[M]- 346.05551 177.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.