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

8
Patents

237.10011 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10739 150.4
[M+Na]+ 260.08933 159.0
[M-H]- 236.09283 155.0
[M+NH4]+ 255.13393 168.2
[M+K]+ 276.06327 153.7
[M+H-H2O]+ 220.09737 149.3
[M+HCOO]- 282.09831 174.8
[M+CH3COO]- 296.11396 189.5
[M+Na-2H]- 258.07478 154.2
[M]+ 237.09956 153.3
[M]- 237.10066 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