CID 3034285

Azoxystrobin

Structural Information

Molecular Formula
C22H17N3O5
SMILES
CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC
InChI
InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
InChIKey
WFDXOXNFNRHQEC-GHRIWEEISA-N
Compound name
methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

450
References

58808
Patents

403.11682 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.124096 195.6
[M+Na]+ 426.106038 203.6
[M-H]- 402.109544 199.7
[M+NH4]+ 421.150643 201.1
[M+K]+ 442.079978 198.1
[M+H-H2O]+ 386.114080 177.1
[M+HCOO]- 448.115021 211.0
[M+CH3COO]- 462.130671 229.0
[M+Na-2H]- 424.091486 196.7
[M]+ 403.11627142 194.3
[M]- 403.11736858 194.3
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