CID 116546

1-ethyl-2-(methoxymethyl)-4-nitrobenzene

Structural Information

Molecular Formula
C10H13NO3
SMILES
CCC1=C(C=C(C=C1)[N+](=O)[O-])COC
InChI
InChI=1S/C10H13NO3/c1-3-8-4-5-10(11(12)13)6-9(8)7-14-2/h4-6H,3,7H2,1-2H3
InChIKey
WSRZKLUAFXDQLG-UHFFFAOYSA-N
Compound name
1-ethyl-2-(methoxymethyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

195.08954 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.096816 141.1
[M+Na]+ 218.078758 148.8
[M-H]- 194.082264 145.2
[M+NH4]+ 213.123363 160.2
[M+K]+ 234.052698 143.5
[M+H-H2O]+ 178.086800 139.9
[M+HCOO]- 240.087741 166.8
[M+CH3COO]- 254.103391 180.0
[M+Na-2H]- 216.064206 148.2
[M]+ 195.08899142 142.6
[M]- 195.09008858 142.6
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