CID 54220219

Methyl 2-ethyl-5-nitrobenzoate

Structural Information

Molecular Formula
C10H11NO4
SMILES
CCC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C10H11NO4/c1-3-7-4-5-8(11(13)14)6-9(7)10(12)15-2/h4-6H,3H2,1-2H3
InChIKey
QCBAWUWFMSIGNL-UHFFFAOYSA-N
Compound name
methyl 2-ethyl-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

209.0688 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.07608 142.7
[M+Na]+ 232.05802 150.4
[M-H]- 208.06152 146.9
[M+NH4]+ 227.10262 161.0
[M+K]+ 248.03196 145.4
[M+H-H2O]+ 192.06606 141.5
[M+HCOO]- 254.06700 167.8
[M+CH3COO]- 268.08265 181.1
[M+Na-2H]- 230.04347 148.8
[M]+ 209.06825 144.1
[M]- 209.06935 144.1
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

patents stripe