CID 22150

Nitromifene

Structural Information

Molecular Formula
C27H28N2O4
SMILES
COC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)OCCN4CCCC4
InChI
InChI=1S/C27H28N2O4/c1-32-24-13-9-21(10-14-24)26(27(29(30)31)23-7-3-2-4-8-23)22-11-15-25(16-12-22)33-20-19-28-17-5-6-18-28/h2-4,7-16H,5-6,17-20H2,1H3
InChIKey
MFKMXUFMHOCZHP-UHFFFAOYSA-N
Compound name
1-[2-[4-[1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

124
References

232
Patents

444.2049 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.21218 210.3
[M+Na]+ 467.19412 209.8
[M-H]- 443.19762 219.8
[M+NH4]+ 462.23872 216.7
[M+K]+ 483.16806 200.8
[M+H-H2O]+ 427.20216 202.6
[M+HCOO]- 489.20310 228.3
[M+CH3COO]- 503.21875 223.7
[M+Na-2H]- 465.17957 209.3
[M]+ 444.20435 206.5
[M]- 444.20545 206.5
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