CID 2683497

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

Structural Information

Molecular Formula
C16H15NO4
SMILES
CC1=C(C=C(C=C1)OC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])C)C
InChI
InChI=1S/C16H15NO4/c1-10-7-8-13(9-11(10)2)21-16(18)14-5-4-6-15(12(14)3)17(19)20/h4-9H,1-3H3
InChIKey
ZXYNSRGHDPBUIT-UHFFFAOYSA-N
Compound name
(3,4-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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10738 163.4
[M+Na]+ 308.08932 178.7
[M+NH4]+ 303.13392 171.0
[M+K]+ 324.06326 174.6
[M-H]- 284.09282 168.7
[M+Na-2H]- 306.07477 171.2
[M]+ 285.09955 167.1
[M]- 285.10065 167.1
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.