CID 9579527

4-isothiazolecarboxylic acid, 5-[(e)-[(aminothioxomethyl)hydrazono]methyl]-3-methyl-

Structural Information

Molecular Formula
C7H8N4O2S2
SMILES
CC1=NSC(=C1C(=O)O)/C=N/NC(=S)N
InChI
InChI=1S/C7H8N4O2S2/c1-3-5(6(12)13)4(15-11-3)2-9-10-7(8)14/h2H,1H3,(H,12,13)(H3,8,10,14)/b9-2+
InChIKey
OMTZLEYQHXLREJ-XNWCZRBMSA-N
Compound name
5-[(E)-(carbamothioylhydrazinylidene)methyl]-3-methyl-1,2-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.00887 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.01615 150.3
[M+Na]+ 266.99809 157.7
[M-H]- 243.00159 152.2
[M+NH4]+ 262.04269 167.5
[M+K]+ 282.97203 153.1
[M+H-H2O]+ 227.00613 143.2
[M+HCOO]- 289.00707 164.4
[M+CH3COO]- 303.02272 195.0
[M+Na-2H]- 264.98354 149.2
[M]+ 244.00832 150.3
[M]- 244.00942 150.3
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.