CID 11564566

4-ethoxy-2-methyl-1-nitrobenzene

Structural Information

Molecular Formula
C9H11NO3
SMILES
CCOC1=CC(=C(C=C1)[N+](=O)[O-])C
InChI
InChI=1S/C9H11NO3/c1-3-13-8-4-5-9(10(11)12)7(2)6-8/h4-6H,3H2,1-2H3
InChIKey
BXMRWUIRVNVUBM-UHFFFAOYSA-N
Compound name
4-ethoxy-2-methyl-1-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

152
Patents

181.0739 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 136.2
[M+Na]+ 204.063118 144.3
[M-H]- 180.066624 140.5
[M+NH4]+ 199.107723 155.9
[M+K]+ 220.037058 139.3
[M+H-H2O]+ 164.071160 135.2
[M+HCOO]- 226.072101 162.2
[M+CH3COO]- 240.087751 177.0
[M+Na-2H]- 202.048566 143.9
[M]+ 181.07335142 137.3
[M]- 181.07444858 137.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe