CID 3047814

Parconazole

Structural Information

Molecular Formula
C17H16Cl2N2O3
SMILES
C#CCOC[C@@H]1CO[C@@](O1)(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H16Cl2N2O3/c1-2-7-22-9-14-10-23-17(24-14,11-21-6-5-20-12-21)15-4-3-13(18)8-16(15)19/h1,3-6,8,12,14H,7,9-11H2/t14-,17-/m1/s1
InChIKey
SWKACZZMDOWWGU-RHSMWYFYSA-N
Compound name
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

831
Patents

366.0538 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.06108 175.8
[M+Na]+ 389.04302 188.0
[M-H]- 365.04652 179.9
[M+NH4]+ 384.08762 187.5
[M+K]+ 405.01696 180.5
[M+H-H2O]+ 349.05106 161.4
[M+HCOO]- 411.05200 180.8
[M+CH3COO]- 425.06765 184.9
[M+Na-2H]- 387.02847 175.3
[M]+ 366.05325 175.8
[M]- 366.05435 175.8
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