CID 131668047

2-chloro-3-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1h-1,2,4-triazol-1-yl)propyl]phenol

Structural Information

Molecular Formula
C14H15Cl2N3O2
SMILES
C1CC1(C(CC2=C(C(=CC=C2)O)Cl)(CN3C=NC=N3)O)Cl
InChI
InChI=1S/C14H15Cl2N3O2/c15-12-10(2-1-3-11(12)20)6-14(21,13(16)4-5-13)7-19-9-17-8-18-19/h1-3,8-9,20-21H,4-7H2
InChIKey
OSFCZDFLHQXWKG-UHFFFAOYSA-N
Compound name
2-chloro-3-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

2
Patents

327.05414 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.061416 170.2
[M+Na]+ 350.043358 180.5
[M-H]- 326.046864 173.2
[M+NH4]+ 345.087963 179.0
[M+K]+ 366.017298 173.4
[M+H-H2O]+ 310.051400 162.8
[M+HCOO]- 372.052341 177.9
[M+CH3COO]- 386.067991 179.5
[M+Na-2H]- 348.028806 173.9
[M]+ 327.05359142 174.6
[M]- 327.05468858 174.6
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