CID 17796371

Ethyl 2,4,6-trimethyl-3-nitrobenzoate

Structural Information

Molecular Formula
C12H15NO4
SMILES
CCOC(=O)C1=C(C(=C(C=C1C)C)[N+](=O)[O-])C
InChI
InChI=1S/C12H15NO4/c1-5-17-12(14)10-7(2)6-8(3)11(9(10)4)13(15)16/h6H,5H2,1-4H3
InChIKey
OUPCDOPMMAJMMR-UHFFFAOYSA-N
Compound name
ethyl 2,4,6-trimethyl-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

237.10011 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.107386 150.4
[M+Na]+ 260.089328 159.0
[M-H]- 236.092834 155.0
[M+NH4]+ 255.133933 168.2
[M+K]+ 276.063268 153.7
[M+H-H2O]+ 220.097370 149.3
[M+HCOO]- 282.098311 174.8
[M+CH3COO]- 296.113961 189.5
[M+Na-2H]- 258.074776 154.2
[M]+ 237.09956142 153.3
[M]- 237.10065858 153.3
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

patents stripe