CID 5486733

29398-96-7

Structural Information

Molecular Formula
C26H20N6O10
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])OC)NC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C26H20N6O10/c1-41-25-11-15(3-7-21(25)27-19-9-5-17(29(33)34)13-23(19)31(37)38)16-4-8-22(26(12-16)42-2)28-20-10-6-18(30(35)36)14-24(20)32(39)40/h3-14,27-28H,1-2H3
InChIKey
JIHCTUPQGPSRBD-UHFFFAOYSA-N
Compound name
4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

88
Patents

576.1241 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.13138 215.6
[M+Na]+ 599.11332 219.3
[M+NH4]+ 594.15792 223.0
[M+K]+ 615.08726 226.4
[M-H]- 575.11682 214.2
[M+Na-2H]- 597.09877 211.3
[M]+ 576.12355 217.6
[M]- 576.12465 217.6
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

patents stripe