CID 97204

4,4'-methylenebis(3-nitroaniline)

Structural Information

Molecular Formula
C13H12N4O4
SMILES
C1=CC(=C(C=C1N)[N+](=O)[O-])CC2=C(C=C(C=C2)N)[N+](=O)[O-]
InChI
InChI=1S/C13H12N4O4/c14-10-3-1-8(12(6-10)16(18)19)5-9-2-4-11(15)7-13(9)17(20)21/h1-4,6-7H,5,14-15H2
InChIKey
KENYTAOVAUETRB-UHFFFAOYSA-N
Compound name
4-[(4-amino-2-nitrophenyl)methyl]-3-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

288.08585 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.093126 161.1
[M+Na]+ 311.075068 166.0
[M-H]- 287.078574 167.0
[M+NH4]+ 306.119673 173.2
[M+K]+ 327.049008 154.4
[M+H-H2O]+ 271.083110 161.6
[M+HCOO]- 333.084051 187.3
[M+CH3COO]- 347.099701 195.4
[M+Na-2H]- 309.060516 167.9
[M]+ 288.08530142 155.3
[M]- 288.08639858 155.3
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

patents stripe