CID 270010

4-phenyl-1,2,3-thiadiazole

Structural Information

Molecular Formula
C8H6N2S
SMILES
C1=CC=C(C=C1)C2=CSN=N2
InChI
InChI=1S/C8H6N2S/c1-2-4-7(5-3-1)8-6-11-10-9-8/h1-6H
InChIKey
AWPNFXRMNNPKDW-UHFFFAOYSA-N
Compound name
4-phenylthiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1036
Patents

162.02516 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.03244 129.3
[M+Na]+ 185.01438 139.6
[M-H]- 161.01788 134.2
[M+NH4]+ 180.05898 149.8
[M+K]+ 200.98832 136.4
[M+H-H2O]+ 145.02242 122.2
[M+HCOO]- 207.02336 149.0
[M+CH3COO]- 221.03901 143.7
[M+Na-2H]- 182.99983 134.4
[M]+ 162.02461 130.5
[M]- 162.02571 130.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe