CID 17805169

Dechlorophenyl-defenoconazole

Structural Information

Molecular Formula
C13H14ClN3O3
SMILES
CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)O)Cl
InChI
InChI=1S/C13H14ClN3O3/c1-9-5-19-13(20-9,6-17-8-15-7-16-17)11-3-2-10(18)4-12(11)14/h2-4,7-9,18H,5-6H2,1H3
InChIKey
JCRXVKPWUDJRCR-UHFFFAOYSA-N
Compound name
3-chloro-4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

295.07236 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.07964 162.8
[M+Na]+ 318.06158 172.6
[M-H]- 294.06508 169.2
[M+NH4]+ 313.10618 176.9
[M+K]+ 334.03552 170.2
[M+H-H2O]+ 278.06962 154.8
[M+HCOO]- 340.07056 176.0
[M+CH3COO]- 354.08621 174.6
[M+Na-2H]- 316.04703 165.0
[M]+ 295.07181 166.2
[M]- 295.07291 166.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.