CID 707055

5-(phenylamino)-1,3,4-thiadiazole-2(3h)-thione

Structural Information

Molecular Formula
C8H7N3S2
SMILES
C1=CC=C(C=C1)NC2=NNC(=S)S2
InChI
InChI=1S/C8H7N3S2/c12-8-11-10-7(13-8)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)(H,11,12)
InChIKey
BOJLJKMUGYYKCZ-UHFFFAOYSA-N
Compound name
5-anilino-3H-1,3,4-thiadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

33
Patents

209.00813 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.01541 138.2
[M+Na]+ 231.99735 148.8
[M-H]- 208.00085 141.7
[M+NH4]+ 227.04195 156.3
[M+K]+ 247.97129 142.3
[M+H-H2O]+ 192.00539 131.8
[M+HCOO]- 254.00633 152.0
[M+CH3COO]- 268.02198 150.8
[M+Na-2H]- 229.98280 140.7
[M]+ 209.00758 137.6
[M]- 209.00868 137.6
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