CID 866366

3-(pyridin-2-ylmethyl)-2-thioxo-2,3-dihydroquinazolin-4(1h)-one

Structural Information

Molecular Formula
C14H11N3OS
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CC3=CC=CC=N3
InChI
InChI=1S/C14H11N3OS/c18-13-11-6-1-2-7-12(11)16-14(19)17(13)9-10-5-3-4-8-15-10/h1-8H,9H2,(H,16,19)
InChIKey
PAAOKGWSUGKWFC-UHFFFAOYSA-N
Compound name
3-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

269.0623 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.06958 158.0
[M+Na]+ 292.05152 175.0
[M+NH4]+ 287.09612 166.3
[M+K]+ 308.02546 164.5
[M-H]- 268.05502 161.7
[M+Na-2H]- 290.03697 167.0
[M]+ 269.06175 162.1
[M]- 269.06285 162.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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