CID 2795839

3-phenyl-1,2,4-thiadiazole-5-thiol

Structural Information

Molecular Formula
C8H6N2S2
SMILES
C1=CC=C(C=C1)C2=NC(=S)SN2
InChI
InChI=1S/C8H6N2S2/c11-8-9-7(10-12-8)6-4-2-1-3-5-6/h1-5H,(H,9,10,11)
InChIKey
NAKQCFRTJSBUPT-UHFFFAOYSA-N
Compound name
3-phenyl-2H-1,2,4-thiadiazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

193.99724 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.00452 135.0
[M+Na]+ 216.98646 146.7
[M-H]- 192.98996 138.8
[M+NH4]+ 212.03106 154.2
[M+K]+ 232.96040 140.6
[M+H-H2O]+ 176.99450 129.2
[M+HCOO]- 238.99544 148.0
[M+CH3COO]- 253.01109 148.4
[M+Na-2H]- 214.97191 136.6
[M]+ 193.99669 135.2
[M]- 193.99779 135.2
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