CID 13452884

Brn 4571053

Structural Information

Molecular Formula
C22H15ClN4S
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=NN=C4N3N=C(S4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H15ClN4S/c23-18-13-11-17(12-14-18)21-26-27-20(24-25-22(27)28-21)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19H
InChIKey
HFDAVQMJKONDTE-UHFFFAOYSA-N
Compound name
3-benzhydryl-6-(4-chlorophenyl)-[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

402.0706 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.07788 192.4
[M+Na]+ 425.05982 204.6
[M-H]- 401.06332 202.5
[M+NH4]+ 420.10442 203.8
[M+K]+ 441.03376 195.9
[M+H-H2O]+ 385.06786 182.2
[M+HCOO]- 447.06880 204.0
[M+CH3COO]- 461.08445 202.8
[M+Na-2H]- 423.04527 191.9
[M]+ 402.07005 198.2
[M]- 402.07115 198.2
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.