CID 90486702

4'-acetyl(1,1'-biphenyl)-4-yl 2-methyl-3-nitrobenzoate

Structural Information

Molecular Formula
C22H17NO5
SMILES
CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C
InChI
InChI=1S/C22H17NO5/c1-14-20(4-3-5-21(14)23(26)27)22(25)28-19-12-10-18(11-13-19)17-8-6-16(7-9-17)15(2)24/h3-13H,1-2H3
InChIKey
CGGLMNUQBLNXKF-UHFFFAOYSA-N
Compound name
[4-(4-acetylphenyl)phenyl] 2-methyl-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.1107 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.11798 188.4
[M+Na]+ 398.09992 193.7
[M-H]- 374.10342 198.2
[M+NH4]+ 393.14452 198.5
[M+K]+ 414.07386 186.0
[M+H-H2O]+ 358.10796 182.8
[M+HCOO]- 420.10890 210.8
[M+CH3COO]- 434.12455 213.4
[M+Na-2H]- 396.08537 190.6
[M]+ 375.11015 189.1
[M]- 375.11125 189.1
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.