CID 4257825

N-(4-methoxyphenyl)picrylamine

Structural Information

Molecular Formula
C13H10N4O7
SMILES
COC1=CC=C(C=C1)NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H10N4O7/c1-24-10-4-2-8(3-5-10)14-13-11(16(20)21)6-9(15(18)19)7-12(13)17(22)23/h2-7,14H,1H3
InChIKey
AUASAZDUSWQUKB-UHFFFAOYSA-N
Compound name
N-(4-methoxyphenyl)-2,4,6-trinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.05496 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.06224 173.5
[M+Na]+ 357.04418 176.4
[M-H]- 333.04768 179.6
[M+NH4]+ 352.08878 201.9
[M+K]+ 373.01812 162.7
[M+H-H2O]+ 317.05222 176.9
[M+HCOO]- 379.05316 218.0
[M+CH3COO]- 393.06881 197.4
[M+Na-2H]- 355.02963 182.8
[M]+ 334.05441 169.3
[M]- 334.05551 169.3
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

No patent data available for this compound.