CID 40960

Brn 2058569

Structural Information

Molecular Formula
C18H21NO3
SMILES
CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)C(C)[N+](=O)[O-]
InChI
InChI=1S/C18H21NO3/c1-4-22-17-11-9-16(10-12-17)18(14(3)19(20)21)15-7-5-13(2)6-8-15/h5-12,14,18H,4H2,1-3H3
InChIKey
NFIYHTDQVCRJKR-UHFFFAOYSA-N
Compound name
1-[1-(4-ethoxyphenyl)-2-nitropropyl]-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

299.15213 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.159406 171.9
[M+Na]+ 322.141348 176.3
[M-H]- 298.144854 178.1
[M+NH4]+ 317.185953 185.8
[M+K]+ 338.115288 169.5
[M+H-H2O]+ 282.149390 168.3
[M+HCOO]- 344.150331 194.1
[M+CH3COO]- 358.165981 201.4
[M+Na-2H]- 320.126796 174.7
[M]+ 299.15158142 172.1
[M]- 299.15267858 172.1
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