CID 9579525

[(e)-(4-bromo-3-methyl-isothiazol-5-yl)methyleneamino]thiourea

Structural Information

Molecular Formula
C6H7BrN4S2
SMILES
CC1=NSC(=C1Br)/C=N/NC(=S)N
InChI
InChI=1S/C6H7BrN4S2/c1-3-5(7)4(13-11-3)2-9-10-6(8)12/h2H,1H3,(H3,8,10,12)/b9-2+
InChIKey
CPUKJPOZTLVSLY-XNWCZRBMSA-N
Compound name
[(E)-(4-bromo-3-methyl-1,2-thiazol-5-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.92953 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.93681 134.5
[M+Na]+ 300.91875 147.3
[M-H]- 276.92225 140.7
[M+NH4]+ 295.96335 155.3
[M+K]+ 316.89269 133.1
[M+H-H2O]+ 260.92679 132.6
[M+HCOO]- 322.92773 149.2
[M+CH3COO]- 336.94338 199.4
[M+Na-2H]- 298.90420 137.7
[M]+ 277.92898 152.8
[M]- 277.93008 152.8
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.