CID 135399271

Nsc659507

Structural Information

Molecular Formula
C13H10N2O3S
SMILES
CC1=CC(=C(C(=O)O1)C=NC(=S)C2=CN=CC=C2)O
InChI
InChI=1S/C13H10N2O3S/c1-8-5-11(16)10(13(17)18-8)7-15-12(19)9-3-2-4-14-6-9/h2-7,16H,1H3
InChIKey
UBFXJIQAWSQPOB-UHFFFAOYSA-N
Compound name
N-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]pyridine-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.0412 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.04848 159.6
[M+Na]+ 297.03042 169.4
[M-H]- 273.03392 166.7
[M+NH4]+ 292.07502 173.6
[M+K]+ 313.00436 165.6
[M+H-H2O]+ 257.03846 151.6
[M+HCOO]- 319.03940 178.2
[M+CH3COO]- 333.05505 197.3
[M+Na-2H]- 295.01587 163.1
[M]+ 274.04065 163.3
[M]- 274.04175 163.3
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.