CID 56823

Brn 2825226

Structural Information

Molecular Formula
C21H18N4O6
SMILES
COC1=CC=C(C=C1)C(=O)C(NC2=CC=C(C=C2)[N+](=O)[O-])NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H18N4O6/c1-31-19-12-2-14(3-13-19)20(26)21(22-15-4-8-17(9-5-15)24(27)28)23-16-6-10-18(11-7-16)25(29)30/h2-13,21-23H,1H3
InChIKey
AIGAUWTXIDBLBR-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-2,2-bis(4-nitroanilino)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.12262 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.12990 194.3
[M+Na]+ 445.11184 194.0
[M-H]- 421.11534 202.5
[M+NH4]+ 440.15644 199.6
[M+K]+ 461.08578 183.2
[M+H-H2O]+ 405.11988 191.6
[M+HCOO]- 467.12082 218.2
[M+CH3COO]- 481.13647 219.7
[M+Na-2H]- 443.09729 200.7
[M]+ 422.12207 190.3
[M]- 422.12317 190.3
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.