CID 3007468

Chembl25729

Structural Information

Molecular Formula
C20H17ClN2O3
SMILES
COC(=O)C1=CC=C(C=C1)COC2=C(C=C(C=C2)Cl)C(=C)N3C=CN=C3
InChI
InChI=1S/C20H17ClN2O3/c1-14(23-10-9-22-13-23)18-11-17(21)7-8-19(18)26-12-15-3-5-16(6-4-15)20(24)25-2/h3-11,13H,1,12H2,2H3
InChIKey
AJNJAWKZOJAEGG-UHFFFAOYSA-N
Compound name
methyl 4-[[4-chloro-2-(1-imidazol-1-ylethenyl)phenoxy]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.09277 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.10005 185.3
[M+Na]+ 391.08199 193.6
[M-H]- 367.08549 192.7
[M+NH4]+ 386.12659 197.0
[M+K]+ 407.05593 187.6
[M+H-H2O]+ 351.09003 175.4
[M+HCOO]- 413.09097 201.4
[M+CH3COO]- 427.10662 213.6
[M+Na-2H]- 389.06744 184.9
[M]+ 368.09222 190.5
[M]- 368.09332 190.5
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

No patent data available for this compound.