CID 13452889

Brn 4583159

Structural Information

Molecular Formula
C23H17ClN4S
SMILES
C1=CC=C(C=C1)C(CC2=NN=C3N2N=C(S3)C4=CC=C(C=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C23H17ClN4S/c24-19-13-11-18(12-14-19)22-27-28-21(25-26-23(28)29-22)15-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,20H,15H2
InChIKey
JYZOTZNTPZOKJM-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-3-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.08624 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.09352 196.6
[M+Na]+ 439.07546 208.3
[M-H]- 415.07896 206.4
[M+NH4]+ 434.12006 207.4
[M+K]+ 455.04940 199.3
[M+H-H2O]+ 399.08350 186.1
[M+HCOO]- 461.08444 207.8
[M+CH3COO]- 475.10009 206.5
[M+Na-2H]- 437.06091 195.6
[M]+ 416.08569 202.6
[M]- 416.08679 202.6
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.