CID 457235

4-[(1s,2s)-2-(4-chlorophenyl)-1-(4-methoxyphenyl)butyl]-1,2,4-triazole

Structural Information

Molecular Formula
C19H20ClN3O
SMILES
CC[C@@H](C1=CC=C(C=C1)Cl)[C@@H](C2=CC=C(C=C2)OC)N3C=NN=C3
InChI
InChI=1S/C19H20ClN3O/c1-3-18(14-4-8-16(20)9-5-14)19(23-12-21-22-13-23)15-6-10-17(24-2)11-7-15/h4-13,18-19H,3H2,1-2H3/t18-,19+/m0/s1
InChIKey
POLZKOMRJUHSNX-RBUKOAKNSA-N
Compound name
4-[(1S,2S)-2-(4-chlorophenyl)-1-(4-methoxyphenyl)butyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1295 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.13678 180.0
[M+Na]+ 364.11872 187.4
[M-H]- 340.12222 185.4
[M+NH4]+ 359.16332 191.3
[M+K]+ 380.09266 181.2
[M+H-H2O]+ 324.12676 169.0
[M+HCOO]- 386.12770 194.1
[M+CH3COO]- 400.14335 189.8
[M+Na-2H]- 362.10417 180.7
[M]+ 341.12895 183.4
[M]- 341.13005 183.4
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.