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]+ 212.03760 141.8
[M+Na]+ 234.01954 151.7
[M-H]- 210.02304 147.3
[M+NH4]+ 229.06414 160.2
[M+K]+ 249.99348 149.7
[M+H-H2O]+ 194.02758 136.0
[M+HCOO]- 256.02852 161.3
[M+CH3COO]- 270.04417 186.7
[M+Na-2H]- 232.00499 144.8
[M]+ 211.02977 146.1
[M]- 211.03087 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.