CID 90481561

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

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]+ 334.107376 178.0
[M+Na]+ 356.089318 183.6
[M-H]- 332.092824 187.7
[M+NH4]+ 351.133923 189.9
[M+K]+ 372.063258 175.5
[M+H-H2O]+ 316.097360 172.7
[M+HCOO]- 378.098301 201.9
[M+CH3COO]- 392.113951 204.4
[M+Na-2H]- 354.074766 182.8
[M]+ 333.09955142 177.6
[M]- 333.10064858 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.