CID 9579549

Chembl1099252

Structural Information

Molecular Formula
C9H8N4S2
SMILES
C1=CC=C2C(=C1)N=C(S2)/C=N/NC(=S)N
InChI
InChI=1S/C9H8N4S2/c10-9(14)13-11-5-8-12-6-3-1-2-4-7(6)15-8/h1-5H,(H3,10,13,14)/b11-5+
InChIKey
UDUUMRSWVRLVHM-VZUCSPMQSA-N
Compound name
[(E)-1,3-benzothiazol-2-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

236.01904 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.02632 144.8
[M+Na]+ 259.00826 154.8
[M-H]- 235.01176 149.3
[M+NH4]+ 254.05286 164.7
[M+K]+ 274.98220 149.1
[M+H-H2O]+ 219.01630 138.3
[M+HCOO]- 281.01724 162.3
[M+CH3COO]- 295.03289 157.6
[M+Na-2H]- 256.99371 149.3
[M]+ 236.01849 146.6
[M]- 236.01959 146.6
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

No patent data available for this compound.