CID 3033905

64046-69-1

Structural Information

Molecular Formula
C16H11ClN2O2S
SMILES
CC(=O)C1=CC=C(C=C1)N2C(=O)C3=C(C=CC(=C3)Cl)NC2=S
InChI
InChI=1S/C16H11ClN2O2S/c1-9(20)10-2-5-12(6-3-10)19-15(21)13-8-11(17)4-7-14(13)18-16(19)22/h2-8H,1H3,(H,18,22)
InChIKey
JBIWDJKXOKDMJR-UHFFFAOYSA-N
Compound name
3-(4-acetylphenyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.02298 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.03026 169.6
[M+Na]+ 353.01220 182.0
[M-H]- 329.01570 174.4
[M+NH4]+ 348.05680 183.1
[M+K]+ 368.98614 173.5
[M+H-H2O]+ 313.02024 162.4
[M+HCOO]- 375.02118 179.2
[M+CH3COO]- 389.03683 180.9
[M+Na-2H]- 350.99765 171.8
[M]+ 330.02243 173.9
[M]- 330.02353 173.9
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.