CID 466927

1-(2-methylsulfanylpyridine-3-carbonyl)-2h-quinoline-2-carbonitrile

Structural Information

Molecular Formula
C17H13N3OS
SMILES
CSC1=C(C=CC=N1)C(=O)N2C(C=CC3=CC=CC=C32)C#N
InChI
InChI=1S/C17H13N3OS/c1-22-16-14(6-4-10-19-16)17(21)20-13(11-18)9-8-12-5-2-3-7-15(12)20/h2-10,13H,1H3
InChIKey
UAMYSQDRWUUIHG-UHFFFAOYSA-N
Compound name
1-(2-methylsulfanylpyridine-3-carbonyl)-2H-quinoline-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

307.07794 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.08522 174.8
[M+Na]+ 330.06716 185.8
[M-H]- 306.07066 178.3
[M+NH4]+ 325.11176 186.9
[M+K]+ 346.04110 178.1
[M+H-H2O]+ 290.07520 159.6
[M+HCOO]- 352.07614 185.0
[M+CH3COO]- 366.09179 183.6
[M+Na-2H]- 328.05261 176.8
[M]+ 307.07739 171.0
[M]- 307.07849 171.0
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.