CID 462544

[naphthalen-2-yl-(4-(4-chlorobenzyloxy)phenyl)methyl]imidazole, mononitrate

Structural Information

Molecular Formula
C27H21ClN2O
SMILES
C1=CC=C2C=C(C=CC2=C1)C(C3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl)N5C=CN=C5
InChI
InChI=1S/C27H21ClN2O/c28-25-11-5-20(6-12-25)18-31-26-13-9-22(10-14-26)27(30-16-15-29-19-30)24-8-7-21-3-1-2-4-23(21)17-24/h1-17,19,27H,18H2
InChIKey
PKMXJHAOJKDXMB-UHFFFAOYSA-N
Compound name
1-[[4-[(4-chlorophenyl)methoxy]phenyl]-naphthalen-2-ylmethyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.13425 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.14153 204.0
[M+Na]+ 447.12347 212.4
[M-H]- 423.12697 214.4
[M+NH4]+ 442.16807 213.5
[M+K]+ 463.09741 203.1
[M+H-H2O]+ 407.13151 191.4
[M+HCOO]- 469.13245 219.5
[M+CH3COO]- 483.14810 212.9
[M+Na-2H]- 445.10892 206.3
[M]+ 424.13370 207.8
[M]- 424.13480 207.8
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.