CID 135409084

Nsc657606

Structural Information

Molecular Formula
C9H9NO3S
SMILES
CC1=CC(=C(C(=O)O1)C=NC(=S)C)O
InChI
InChI=1S/C9H9NO3S/c1-5-3-8(11)7(9(12)13-5)4-10-6(2)14/h3-4,11H,1-2H3
InChIKey
ZHQDXMWFCREZQB-UHFFFAOYSA-N
Compound name
N-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.03032 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.037596 141.8
[M+Na]+ 234.019538 151.7
[M-H]- 210.023044 147.3
[M+NH4]+ 229.064143 160.2
[M+K]+ 249.993478 149.7
[M+H-H2O]+ 194.027580 136.0
[M+HCOO]- 256.028521 161.3
[M+CH3COO]- 270.044171 186.7
[M+Na-2H]- 232.004986 144.8
[M]+ 211.02977142 146.1
[M]- 211.03086858 146.1
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.