CID 366559

Nsc635185

Structural Information

Molecular Formula
C20H22N4O7
SMILES
CC(C)(C)C1=CC(=NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C=C(C1=O)C(C)(C)C
InChI
InChI=1S/C20H22N4O7/c1-19(2,3)13-7-11(8-14(18(13)25)20(4,5)6)21-17-15(23(28)29)9-12(22(26)27)10-16(17)24(30)31/h7-10H,1-6H3
InChIKey
WOULHSPIECYRCO-UHFFFAOYSA-N
Compound name
2,6-ditert-butyl-4-(2,4,6-trinitrophenyl)iminocyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.14883 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.15611 214.0
[M+Na]+ 453.13805 223.9
[M-H]- 429.14155 223.3
[M+NH4]+ 448.18265 225.2
[M+K]+ 469.11199 220.7
[M+H-H2O]+ 413.14609 192.2
[M+HCOO]- 475.14703 237.8
[M+CH3COO]- 489.16268 217.5
[M+Na-2H]- 451.12350 208.5
[M]+ 430.14828 205.2
[M]- 430.14938 205.2
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.