CID 6482177

(1r,2r)-2-(2,4-dichlorophenyl)-1-methylsulfanyl-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

Molecular Formula
C14H14Cl2N6OS
SMILES
CS[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O)N3C=NC=N3
InChI
InChI=1S/C14H14Cl2N6OS/c1-24-13(22-9-18-7-20-22)14(23,5-21-8-17-6-19-21)11-3-2-10(15)4-12(11)16/h2-4,6-9,13,23H,5H2,1H3/t13-,14+/m1/s1
InChIKey
JRZJNYZKWHMPME-KGLIPLIRSA-N
Compound name
(1R,2R)-2-(2,4-dichlorophenyl)-1-methylsulfanyl-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.03268 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.03996 181.4
[M+Na]+ 407.02190 192.7
[M-H]- 383.02540 183.7
[M+NH4]+ 402.06650 190.0
[M+K]+ 422.99584 186.1
[M+H-H2O]+ 367.02994 171.5
[M+HCOO]- 429.03088 183.7
[M+CH3COO]- 443.04653 190.4
[M+Na-2H]- 405.00735 180.4
[M]+ 384.03213 187.7
[M]- 384.03323 187.7
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.