CID 99285

2-amino-5-(benzylthio)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C9H9N3S2
SMILES
C1=CC=C(C=C1)CSC2=NN=C(S2)N
InChI
InChI=1S/C9H9N3S2/c10-8-11-12-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
InChIKey
BHIGBGKIAJJBGD-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

80
Patents

223.02379 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.03107 142.2
[M+Na]+ 246.01301 152.6
[M-H]- 222.01651 146.5
[M+NH4]+ 241.05761 160.3
[M+K]+ 261.98695 147.0
[M+H-H2O]+ 206.02105 135.4
[M+HCOO]- 268.02199 156.5
[M+CH3COO]- 282.03764 154.9
[M+Na-2H]- 243.99846 143.7
[M]+ 223.02324 143.5
[M]- 223.02434 143.5
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