CID 676411

39736-28-2

Structural Information

Molecular Formula
C5H5N3S2
SMILES
CSC1=NC(=C(S1)C#N)N
InChI
InChI=1S/C5H5N3S2/c1-9-5-8-4(7)3(2-6)10-5/h7H2,1H3
InChIKey
USUFPYSYQQCDED-UHFFFAOYSA-N
Compound name
4-amino-2-methylsulfanyl-1,3-thiazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

104
Patents

170.9925 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.99978 137.3
[M+Na]+ 193.98172 149.7
[M-H]- 169.98522 140.6
[M+NH4]+ 189.02632 157.0
[M+K]+ 209.95566 146.9
[M+H-H2O]+ 153.98976 125.3
[M+HCOO]- 215.99070 148.6
[M+CH3COO]- 230.00635 190.9
[M+Na-2H]- 191.96717 137.4
[M]+ 170.99195 134.2
[M]- 170.99305 134.2
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