CID 49757415

1256627-94-7

Structural Information

Molecular Formula
C9H9N3S2
SMILES
CC1=CC=C(C=C1)SC2=NSC(=N2)N
InChI
InChI=1S/C9H9N3S2/c1-6-2-4-7(5-3-6)13-9-11-8(10)14-12-9/h2-5H,1H3,(H2,10,11,12)
InChIKey
KOICKUOHRFCPJD-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)sulfanyl-1,2,4-thiadiazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.02379 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.03107 142.7
[M+Na]+ 246.01301 153.9
[M-H]- 222.01651 147.3
[M+NH4]+ 241.05761 161.0
[M+K]+ 261.98695 148.2
[M+H-H2O]+ 206.02105 136.1
[M+HCOO]- 268.02199 156.8
[M+CH3COO]- 282.03764 155.7
[M+Na-2H]- 243.99846 143.5
[M]+ 223.02324 144.3
[M]- 223.02434 144.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.