CID 327532

3,9-bis(3-nitrophenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane

Structural Information

Molecular Formula
C19H18N2O8
SMILES
C1C2(COC(O1)C3=CC(=CC=C3)[N+](=O)[O-])COC(OC2)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H18N2O8/c22-20(23)15-5-1-3-13(7-15)17-26-9-19(10-27-17)11-28-18(29-12-19)14-4-2-6-16(8-14)21(24)25/h1-8,17-18H,9-12H2
InChIKey
LRYMBMFAOCJSES-UHFFFAOYSA-N
Compound name
3,9-bis(3-nitrophenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.10632 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.11360 195.3
[M+Na]+ 425.09554 195.5
[M-H]- 401.09904 207.4
[M+NH4]+ 420.14014 198.9
[M+K]+ 441.06948 189.7
[M+H-H2O]+ 385.10358 193.0
[M+HCOO]- 447.10452 209.3
[M+CH3COO]- 461.12017 209.8
[M+Na-2H]- 423.08099 204.6
[M]+ 402.10577 189.9
[M]- 402.10687 189.9
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.