CID 6482171

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

Structural Information

Molecular Formula
C14H15ClN6OS
SMILES
CS[C@H]([C@](CN1C=NC=N1)(C2=CC=C(C=C2)Cl)O)N3C=NC=N3
InChI
InChI=1S/C14H15ClN6OS/c1-23-13(21-10-17-8-19-21)14(22,6-20-9-16-7-18-20)11-2-4-12(15)5-3-11/h2-5,7-10,13,22H,6H2,1H3/t13-,14+/m1/s1
InChIKey
KLUFIBMAHQPLTO-KGLIPLIRSA-N
Compound name
(1R,2R)-2-(4-chlorophenyl)-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

350.07166 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07894 176.1
[M+Na]+ 373.06088 186.8
[M-H]- 349.06438 178.8
[M+NH4]+ 368.10548 185.5
[M+K]+ 389.03482 180.8
[M+H-H2O]+ 333.06892 166.4
[M+HCOO]- 395.06986 183.7
[M+CH3COO]- 409.08551 185.7
[M+Na-2H]- 371.04633 176.6
[M]+ 350.07111 181.5
[M]- 350.07221 181.5
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.