CID 3007634

107741-29-7

Structural Information

Molecular Formula
C17H14Cl3N3O2
SMILES
C1=CC(=CC=C1[C@@H]([C@](CN2C=NC=N2)(C3=C(C=C(C=C3)Cl)Cl)O)O)Cl
InChI
InChI=1S/C17H14Cl3N3O2/c18-12-3-1-11(2-4-12)16(24)17(25,8-23-10-21-9-22-23)14-6-5-13(19)7-15(14)20/h1-7,9-10,16,24-25H,8H2/t16-,17-/m0/s1
InChIKey
CUSOKRAHVMJAMY-IRXDYDNUSA-N
Compound name
(1S,2R)-1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.01517 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.02245 184.3
[M+Na]+ 420.00439 193.0
[M-H]- 396.00789 186.1
[M+NH4]+ 415.04899 193.0
[M+K]+ 435.97833 185.3
[M+H-H2O]+ 380.01243 175.2
[M+HCOO]- 442.01337 185.1
[M+CH3COO]- 456.02902 192.2
[M+Na-2H]- 417.98984 185.0
[M]+ 397.01462 186.7
[M]- 397.01572 186.7
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.