CID 3052506

S-triazole-2-thiol, 5-(4-biphenoxymethyl)-1-(p-iodophenyl)-

Structural Information

Molecular Formula
C21H16IN3OS
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)OCC3=NNC(=S)N3C4=CC=C(C=C4)I
InChI
InChI=1S/C21H16IN3OS/c22-17-8-10-18(11-9-17)25-20(23-24-21(25)27)14-26-19-12-6-16(7-13-19)15-4-2-1-3-5-15/h1-13H,14H2,(H,24,27)
InChIKey
AGLPBFNEXCXWBE-UHFFFAOYSA-N
Compound name
4-(4-iodophenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.0059 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.01318 191.7
[M+Na]+ 507.99512 194.6
[M-H]- 483.99862 192.3
[M+NH4]+ 503.03972 196.6
[M+K]+ 523.96906 191.5
[M+H-H2O]+ 468.00316 177.9
[M+HCOO]- 530.00410 202.3
[M+CH3COO]- 544.01975 197.2
[M+Na-2H]- 505.98057 180.9
[M]+ 485.00535 190.1
[M]- 485.00645 190.1
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.