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
1
Annotation Hits

0
References

7
Patents

195.08954 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.09682 141.1
[M+Na]+ 218.07876 148.8
[M-H]- 194.08226 145.2
[M+NH4]+ 213.12336 160.2
[M+K]+ 234.05270 143.5
[M+H-H2O]+ 178.08680 139.9
[M+HCOO]- 240.08774 166.8
[M+CH3COO]- 254.10339 180.0
[M+Na-2H]- 216.06421 148.2
[M]+ 195.08899 142.6
[M]- 195.09009 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