CID 981572

4,6-dimethyl-2-{[2-oxo-2-(2-oxo-2h-chromen-3-yl)ethyl]sulfanyl}pyridine-3-carbonitrile

Structural Information

Molecular Formula
C19H14N2O3S
SMILES
CC1=CC(=NC(=C1C#N)SCC(=O)C2=CC3=CC=CC=C3OC2=O)C
InChI
InChI=1S/C19H14N2O3S/c1-11-7-12(2)21-18(15(11)9-20)25-10-16(22)14-8-13-5-3-4-6-17(13)24-19(14)23/h3-8H,10H2,1-2H3
InChIKey
ZAFZDSFBJJYFSO-UHFFFAOYSA-N
Compound name
4,6-dimethyl-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanylpyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.0725 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07978 186.3
[M+Na]+ 373.06172 199.0
[M-H]- 349.06522 192.4
[M+NH4]+ 368.10632 197.3
[M+K]+ 389.03566 192.8
[M+H-H2O]+ 333.06976 171.4
[M+HCOO]- 395.07070 198.2
[M+CH3COO]- 409.08635 195.8
[M+Na-2H]- 371.04717 187.5
[M]+ 350.07195 187.1
[M]- 350.07305 187.1
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.