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

1
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

literature stripe

Patent stripe

patents stripe