CID 6482148

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

Structural Information

Molecular Formula
C14H15ClN6O2
SMILES
CO[C@H]([C@](CN1C=NC=N1)(C2=CC=C(C=C2)Cl)O)N3C=NC=N3
InChI
InChI=1S/C14H15ClN6O2/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
IGDKCKGYQXYFLE-KGLIPLIRSA-N
Compound name
(1R,2R)-2-(4-chlorophenyl)-1-methoxy-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

334.0945 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10178 172.0
[M+Na]+ 357.08372 181.1
[M-H]- 333.08722 173.9
[M+NH4]+ 352.12832 180.5
[M+K]+ 373.05766 176.0
[M+H-H2O]+ 317.09176 160.4
[M+HCOO]- 379.09270 183.8
[M+CH3COO]- 393.10835 181.4
[M+Na-2H]- 355.06917 175.6
[M]+ 334.09395 176.2
[M]- 334.09505 176.2
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.