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 176.5
[M+Na]+ 369.04418 179.0
[M-H]- 345.04768 182.4
[M+NH4]+ 364.08878 201.1
[M+K]+ 385.01812 165.1
[M+H-H2O]+ 329.05222 180.0
[M+HCOO]- 391.05316 213.6
[M+CH3COO]- 405.06881 199.4
[M+Na-2H]- 367.02963 184.4
[M]+ 346.05441 171.4
[M]- 346.05551 171.4
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.