CID 6441102

Strobilurin b

Structural Information

Molecular Formula
C17H19ClO4
SMILES
C/C(=C/C=C/C1=CC(=C(C=C1)Cl)OC)/C(=C\OC)/C(=O)OC
InChI
InChI=1S/C17H19ClO4/c1-12(14(11-20-2)17(19)22-4)6-5-7-13-8-9-15(18)16(10-13)21-3/h5-11H,1-4H3/b7-5+,12-6-,14-11+
InChIKey
ZDIQYKMDNQULMX-PJUQCDRASA-N
Compound name
methyl (2E,3Z,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

77
Patents

322.0972 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10448 172.3
[M+Na]+ 345.08642 179.6
[M-H]- 321.08992 175.7
[M+NH4]+ 340.13102 187.8
[M+K]+ 361.06036 175.0
[M+H-H2O]+ 305.09446 166.7
[M+HCOO]- 367.09540 188.6
[M+CH3COO]- 381.11105 206.0
[M+Na-2H]- 343.07187 171.2
[M]+ 322.09665 179.0
[M]- 322.09775 179.0
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