CID 88635

Propane, 2,2-bis(p-(p-nitrophenoxy)phenyl)-

Structural Information

Molecular Formula
C27H22N2O6
SMILES
CC(C)(C1=CC=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)OC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C27H22N2O6/c1-27(2,19-3-11-23(12-4-19)34-25-15-7-21(8-16-25)28(30)31)20-5-13-24(14-6-20)35-26-17-9-22(10-18-26)29(32)33/h3-18H,1-2H3
InChIKey
KQXREYWRKNCCOC-UHFFFAOYSA-N
Compound name
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

27
Patents

470.1478 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.15508 215.3
[M+Na]+ 493.13702 216.3
[M-H]- 469.14052 226.6
[M+NH4]+ 488.18162 219.2
[M+K]+ 509.11096 204.3
[M+H-H2O]+ 453.14506 211.1
[M+HCOO]- 515.14600 236.1
[M+CH3COO]- 529.16165 225.3
[M+Na-2H]- 491.12247 222.2
[M]+ 470.14725 213.3
[M]- 470.14835 213.3
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

patents stripe