CID 158697

Dichlobutrazol

Structural Information

Molecular Formula
C15H19Cl2N3O
SMILES
CC(C)(C)[C@H]([C@@H](CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O
InChI
InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3/t13-,14+/m1/s1
InChIKey
URDNHJIVMYZFRT-KGLIPLIRSA-N
Compound name
(2R,3R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

15465
Patents

327.0905 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09778 173.9
[M+Na]+ 350.07972 182.1
[M-H]- 326.08322 174.9
[M+NH4]+ 345.12432 186.5
[M+K]+ 366.05366 176.0
[M+H-H2O]+ 310.08776 165.8
[M+HCOO]- 372.08870 180.0
[M+CH3COO]- 386.10435 204.2
[M+Na-2H]- 348.06517 174.2
[M]+ 327.08995 177.1
[M]- 327.09105 177.1
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

patents stripe