CID 1593028

672274-08-7

Structural Information

Molecular Formula
C22H16Cl2N2O2S
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C22H16Cl2N2O2S/c1-28-16-9-7-15(8-10-16)26-21(27)17-4-2-3-5-20(17)25-22(26)29-13-14-6-11-18(23)19(24)12-14/h2-12H,13H2,1H3
InChIKey
QKYSAYJUDYZDPR-UHFFFAOYSA-N
Compound name
2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.03094 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.03822 198.5
[M+Na]+ 465.02016 210.6
[M-H]- 441.02366 206.3
[M+NH4]+ 460.06476 208.3
[M+K]+ 480.99410 201.7
[M+H-H2O]+ 425.02820 188.8
[M+HCOO]- 487.02914 204.3
[M+CH3COO]- 501.04479 208.0
[M+Na-2H]- 463.00561 199.9
[M]+ 442.03039 207.3
[M]- 442.03149 207.3
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.