CID 9579528

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

Structural Information

Molecular Formula
C6H7N5O2S2
SMILES
CC1=NSC(=C1[N+](=O)[O-])/C=N/NC(=S)N
InChI
InChI=1S/C6H7N5O2S2/c1-3-5(11(12)13)4(15-10-3)2-8-9-6(7)14/h2H,1H3,(H3,7,9,14)/b8-2+
InChIKey
QCDORGMHRXKIKF-KRXBUXKQSA-N
Compound name
[(E)-(3-methyl-4-nitro-1,2-thiazol-5-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.00412 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.01140 144.9
[M+Na]+ 267.99334 151.5
[M-H]- 243.99684 148.1
[M+NH4]+ 263.03794 161.6
[M+K]+ 283.96728 143.0
[M+H-H2O]+ 228.00138 141.6
[M+HCOO]- 290.00232 162.0
[M+CH3COO]- 304.01797 190.8
[M+Na-2H]- 265.97879 147.9
[M]+ 245.00357 142.2
[M]- 245.00467 142.2
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.