CID 66685656

Azoxystrobin acid

Structural Information

Molecular Formula
C21H15N3O5
SMILES
CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)O
InChI
InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+
InChIKey
IKCXDZCEWZARFL-FOWTUZBSSA-N
Compound name
(E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1199
Patents

389.10117 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.10845 191.8
[M+Na]+ 412.09039 205.0
[M+NH4]+ 407.13499 193.1
[M+K]+ 428.06433 195.7
[M-H]- 388.09389 187.4
[M+Na-2H]- 410.07584 196.8
[M]+ 389.10062 191.5
[M]- 389.10172 191.5
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

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