CID 462540

[naphthalenyl-(4-(2-fluorobenzyloxy)phenyl)methyl]imidazole, mononitrate

Structural Information

Molecular Formula
C27H21FN2O
SMILES
C1=CC=C2C(=C1)C=CC=C2C(C3=CC=C(C=C3)OCC4=CC=CC=C4F)N5C=CN=C5
InChI
InChI=1S/C27H21FN2O/c28-26-11-4-2-7-22(26)18-31-23-14-12-21(13-15-23)27(30-17-16-29-19-30)25-10-5-8-20-6-1-3-9-24(20)25/h1-17,19,27H,18H2
InChIKey
MYXDHQNYPHSFLK-UHFFFAOYSA-N
Compound name
1-[[4-[(2-fluorophenyl)methoxy]phenyl]-naphthalen-1-ylmethyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.1638 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.17108 200.1
[M+Na]+ 431.15302 207.8
[M-H]- 407.15652 209.5
[M+NH4]+ 426.19762 209.3
[M+K]+ 447.12696 199.1
[M+H-H2O]+ 391.16106 186.6
[M+HCOO]- 453.16200 219.2
[M+CH3COO]- 467.17765 208.9
[M+Na-2H]- 429.13847 202.3
[M]+ 408.16325 200.5
[M]- 408.16435 200.5
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

No patent data available for this compound.