CID 26905042

2,4-dimethylphenyl 2-methyl-3-nitrobenzoate

Structural Information

Molecular Formula

C₁₆H₁₅NO₄

SMILES

CC1=CC(=C(C=C1)OC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])C)C

InChI

InChI=1S/C16H15NO4/c1-10-7-8-15(11(2)9-10)21-16(18)13-5-4-6-14(12(13)3)17(19)20/h4-9H,1-3H3

InChIKey

GRPKHAPGPGNHAX-UHFFFAOYSA-N

Compound name

(2,4-dimethylphenyl) 2-methyl-3-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 285.1001 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	286.107376	163.8
[M+Na]+	308.089318	171.4
[M-H]-	284.092824	171.2
[M+NH4]+	303.133923	178.9
[M+K]+	324.063258	164.7
[M+H-H2O]+	268.097360	160.7
[M+HCOO]-	330.098301	188.1
[M+CH3COO]-	344.113951	197.4
[M+Na-2H]-	306.074766	167.9
[M]+	285.09955142	165.3
[M]-	285.10064858	165.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.