CID 366561

Nsc635187

Structural Information

Molecular Formula
C21H23N3O6
SMILES
CC(C)(C)C1=CC(=NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C=C(C1=O)C(C)(C)C
InChI
InChI=1S/C21H23N3O6/c1-20(2,3)16-9-13(10-17(18(16)25)21(4,5)6)22-19(26)12-7-14(23(27)28)11-15(8-12)24(29)30/h7-11H,1-6H3
InChIKey
ARGLCOBLKNZDJW-UHFFFAOYSA-N
Compound name
N-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.1587 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.16598 194.8
[M+Na]+ 436.14792 198.8
[M-H]- 412.15142 202.8
[M+NH4]+ 431.19252 209.9
[M+K]+ 452.12186 188.8
[M+H-H2O]+ 396.15596 196.0
[M+HCOO]- 458.15690 223.7
[M+CH3COO]- 472.17255 218.8
[M+Na-2H]- 434.13337 201.8
[M]+ 413.15815 193.5
[M]- 413.15925 193.5
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.