CID 9570155

Brn 0521335

Structural Information

Molecular Formula
C5H5ClN4S2
SMILES
C1=NSC(=C1Cl)/C=N/NC(=S)N
InChI
InChI=1S/C5H5ClN4S2/c6-3-1-9-12-4(3)2-8-10-5(7)11/h1-2H,(H3,7,10,11)/b8-2+
InChIKey
ZRLIRMKGTHVHRD-KRXBUXKQSA-N
Compound name
[(E)-(4-chloro-1,2-thiazol-5-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.96442 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.97170 142.4
[M+Na]+ 242.95364 151.6
[M-H]- 218.95714 146.0
[M+NH4]+ 237.99824 162.3
[M+K]+ 258.92758 146.0
[M+H-H2O]+ 202.96168 136.5
[M+HCOO]- 264.96262 154.7
[M+CH3COO]- 278.97827 189.8
[M+Na-2H]- 240.93909 143.2
[M]+ 219.96387 143.4
[M]- 219.96497 143.4
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.