CID 6482170

(1r,2r)-2-(4-chlorophenyl)-1-methoxy-1-(4-methylimidazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

Molecular Formula
C16H18ClN5O2
SMILES
CC1=CN(C=N1)[C@@H]([C@](CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O)OC
InChI
InChI=1S/C16H18ClN5O2/c1-12-7-21(11-19-12)15(24-2)16(23,8-22-10-18-9-20-22)13-3-5-14(17)6-4-13/h3-7,9-11,15,23H,8H2,1-2H3/t15-,16+/m1/s1
InChIKey
YGAHUJYXAFGMAX-CVEARBPZSA-N
Compound name
(1R,2R)-2-(4-chlorophenyl)-1-methoxy-1-(4-methylimidazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.1149 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12218 178.2
[M+Na]+ 370.10412 187.4
[M-H]- 346.10762 181.5
[M+NH4]+ 365.14872 188.0
[M+K]+ 386.07806 182.1
[M+H-H2O]+ 330.11216 167.4
[M+HCOO]- 392.11310 190.8
[M+CH3COO]- 406.12875 188.0
[M+Na-2H]- 368.08957 180.1
[M]+ 347.11435 183.2
[M]- 347.11545 183.2
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.