CID 340934

81863-71-0

Structural Information

Molecular Formula
C24H20ClN5S2
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC3=NC4=CC=CC=C4N3)CSC5=CC=C(C=C5)Cl
InChI
InChI=1S/C24H20ClN5S2/c1-16-6-10-18(11-7-16)30-23(15-31-19-12-8-17(25)9-13-19)28-29-24(30)32-14-22-26-20-4-2-3-5-21(20)27-22/h2-13H,14-15H2,1H3,(H,26,27)
InChIKey
GYLNSXPBNROJQU-UHFFFAOYSA-N
Compound name
2-[[5-[(4-chlorophenyl)sulfanylmethyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.08487 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.09215 206.4
[M+Na]+ 500.07409 220.3
[M-H]- 476.07759 214.3
[M+NH4]+ 495.11869 214.5
[M+K]+ 516.04803 209.3
[M+H-H2O]+ 460.08213 198.1
[M+HCOO]- 522.08307 211.4
[M+CH3COO]- 536.09872 215.2
[M+Na-2H]- 498.05954 203.2
[M]+ 477.08432 214.0
[M]- 477.08542 214.0
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.