CID 135409073

Nsc657584

Structural Information

Molecular Formula
C16H10N2O3S
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)C=NC(=S)C3=CC=NC=C3)O
InChI
InChI=1S/C16H10N2O3S/c19-14-11-3-1-2-4-13(11)21-16(20)12(14)9-18-15(22)10-5-7-17-8-6-10/h1-9,19H
InChIKey
QBTWCFLHOPPBPM-UHFFFAOYSA-N
Compound name
N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]pyridine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.0412 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.04848 168.0
[M+Na]+ 333.03042 177.9
[M-H]- 309.03392 175.7
[M+NH4]+ 328.07502 181.4
[M+K]+ 349.00436 173.2
[M+H-H2O]+ 293.03846 159.6
[M+HCOO]- 355.03940 185.6
[M+CH3COO]- 369.05505 179.8
[M+Na-2H]- 331.01587 173.7
[M]+ 310.04065 171.7
[M]- 310.04175 171.7
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.