CID 478345

Chembl303764

Structural Information

Molecular Formula
C21H21N3O8
SMILES
CC1(CC2(CC(C3=CC(=C(C(=C32)[N+](=O)[O-])O)[N+](=O)[O-])(C)C)C4=CC(=C(C=C41)[N+](=O)[O-])O)C
InChI
InChI=1S/C21H21N3O8/c1-19(2)8-21(11-7-15(25)13(22(27)28)5-10(11)19)9-20(3,4)12-6-14(23(29)30)18(26)17(16(12)21)24(31)32/h5-7,25-26H,8-9H2,1-4H3
InChIKey
AEPFEKCKSRFWJD-UHFFFAOYSA-N
Compound name
1,1,1',1'-tetramethyl-4',6,6'-trinitro-3,3'-spirobi[2H-indene]-5,5'-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.13287 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.14015 201.4
[M+Na]+ 466.12209 205.6
[M-H]- 442.12559 206.2
[M+NH4]+ 461.16669 216.2
[M+K]+ 482.09603 190.5
[M+H-H2O]+ 426.13013 209.3
[M+HCOO]- 488.13107 217.6
[M+CH3COO]- 502.14672 211.9
[M+Na-2H]- 464.10754 211.1
[M]+ 443.13232 198.2
[M]- 443.13342 198.2
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

No patent data available for this compound.