CID 1051918

4,5-diphenyl-4h-1,2,4-triazol-3-yl 4-fluorobenzyl sulfide

Structural Information

Molecular Formula
C21H16FN3S
SMILES
C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC4=CC=C(C=C4)F
InChI
InChI=1S/C21H16FN3S/c22-18-13-11-16(12-14-18)15-26-21-24-23-20(17-7-3-1-4-8-17)25(21)19-9-5-2-6-10-19/h1-14H,15H2
InChIKey
BWWRHJPYROTYHG-UHFFFAOYSA-N
Compound name
3-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.1049 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.11218 183.3
[M+Na]+ 384.09412 193.4
[M-H]- 360.09762 191.4
[M+NH4]+ 379.13872 193.9
[M+K]+ 400.06806 184.7
[M+H-H2O]+ 344.10216 171.6
[M+HCOO]- 406.10310 199.0
[M+CH3COO]- 420.11875 193.4
[M+Na-2H]- 382.07957 183.7
[M]+ 361.10435 184.3
[M]- 361.10545 184.3
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.