CID 1847057

477333-06-5

Structural Information

Molecular Formula
C22H17BrClN3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=C(C=C3)Br)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H17BrClN3S/c1-15-2-12-20(13-3-15)27-21(17-6-10-19(24)11-7-17)25-26-22(27)28-14-16-4-8-18(23)9-5-16/h2-13H,14H2,1H3
InChIKey
BZDUASKZHMMFBE-UHFFFAOYSA-N
Compound name
3-[(4-bromophenyl)methylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.0015 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.00878 192.4
[M+Na]+ 491.99072 207.0
[M-H]- 467.99422 204.5
[M+NH4]+ 487.03532 204.7
[M+K]+ 507.96466 191.2
[M+H-H2O]+ 451.99876 190.1
[M+HCOO]- 513.99970 202.7
[M+CH3COO]- 528.01535 204.7
[M+Na-2H]- 489.97617 193.3
[M]+ 469.00095 216.1
[M]- 469.00205 216.1
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.