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

2
Patents

299.15213 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15941 171.9
[M+Na]+ 322.14135 176.3
[M-H]- 298.14485 178.1
[M+NH4]+ 317.18595 185.8
[M+K]+ 338.11529 169.5
[M+H-H2O]+ 282.14939 168.3
[M+HCOO]- 344.15033 194.1
[M+CH3COO]- 358.16598 201.4
[M+Na-2H]- 320.12680 174.7
[M]+ 299.15158 172.1
[M]- 299.15268 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