CID 90481561

882865-76-1

Structural Information

Molecular Formula
C20H15NO4
SMILES
CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C20H15NO4/c1-14-18(8-5-9-19(14)21(23)24)20(22)25-17-12-10-16(11-13-17)15-6-3-2-4-7-15/h2-13H,1H3
InChIKey
XAKCLZQLXGWWIM-UHFFFAOYSA-N
Compound name
(4-phenylphenyl) 2-methyl-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.1001 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.10738 178.0
[M+Na]+ 356.08932 183.6
[M-H]- 332.09282 187.7
[M+NH4]+ 351.13392 189.9
[M+K]+ 372.06326 175.5
[M+H-H2O]+ 316.09736 172.7
[M+HCOO]- 378.09830 201.9
[M+CH3COO]- 392.11395 204.4
[M+Na-2H]- 354.07477 182.8
[M]+ 333.09955 177.6
[M]- 333.10065 177.6
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

No patent data available for this compound.