CID 3467784

3,5-bis(p-tolyl)-4-nitrobiphenyl

Structural Information

Molecular Formula
C26H21NO2
SMILES
CC1=CC=C(C=C1)C2=CC(=CC(=C2[N+](=O)[O-])C3=CC=C(C=C3)C)C4=CC=CC=C4
InChI
InChI=1S/C26H21NO2/c1-18-8-12-21(13-9-18)24-16-23(20-6-4-3-5-7-20)17-25(26(24)27(28)29)22-14-10-19(2)11-15-22/h3-17H,1-2H3
InChIKey
NKPSJHUHKXJFIW-UHFFFAOYSA-N
Compound name
1,3-bis(4-methylphenyl)-2-nitro-5-phenylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

379.15723 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.16451 195.5
[M+Na]+ 402.14645 201.4
[M-H]- 378.14995 207.9
[M+NH4]+ 397.19105 205.4
[M+K]+ 418.12039 190.5
[M+H-H2O]+ 362.15449 188.3
[M+HCOO]- 424.15543 218.4
[M+CH3COO]- 438.17108 217.4
[M+Na-2H]- 400.13190 198.6
[M]+ 379.15668 193.6
[M]- 379.15778 193.6
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

patents stripe