CID 351887

72836-33-0

Structural Information

Molecular Formula
C9H8ClN3S2
SMILES
C1=CC(=CC=C1CSC2=NN=C(S2)N)Cl
InChI
InChI=1S/C9H8ClN3S2/c10-7-3-1-6(2-4-7)5-14-9-13-12-8(11)15-9/h1-4H,5H2,(H2,11,12)
InChIKey
SPABJFQNGHSGMG-UHFFFAOYSA-N
Compound name
5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

31
Patents

256.9848 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.99208 148.9
[M+Na]+ 279.97402 160.4
[M-H]- 255.97752 153.4
[M+NH4]+ 275.01862 166.7
[M+K]+ 295.94796 153.5
[M+H-H2O]+ 239.98206 142.9
[M+HCOO]- 301.98300 158.4
[M+CH3COO]- 315.99865 161.4
[M+Na-2H]- 277.95947 149.2
[M]+ 256.98425 152.1
[M]- 256.98535 152.1
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