CID 9570154

Methyl 3-methyl-5-isothiazolyl ketone thiosemicarbazone

Structural Information

Molecular Formula
C7H10N4S2
SMILES
CC1=NSC(=C1)/C(=N/NC(=S)N)/C
InChI
InChI=1S/C7H10N4S2/c1-4-3-6(13-11-4)5(2)9-10-7(8)12/h3H,1-2H3,(H3,8,10,12)/b9-5+
InChIKey
NJACTMXYONDRQF-WEVVVXLNSA-N
Compound name
[(E)-1-(3-methyl-1,2-thiazol-5-yl)ethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.03468 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.04196 144.3
[M+Na]+ 237.02390 151.9
[M-H]- 213.02740 147.6
[M+NH4]+ 232.06850 163.6
[M+K]+ 252.99784 147.9
[M+H-H2O]+ 197.03194 137.1
[M+HCOO]- 259.03288 159.4
[M+CH3COO]- 273.04853 192.8
[M+Na-2H]- 235.00935 143.8
[M]+ 214.03413 143.9
[M]- 214.03523 143.9
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.