CID 3825829

3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanyl-4(3h)-quinazolinone

Structural Information

Molecular Formula
C15H10Cl2N2O2S
SMILES
COC1=C(C=C(C(=C1)N2C(=O)C3=CC=CC=C3NC2=S)Cl)Cl
InChI
InChI=1S/C15H10Cl2N2O2S/c1-21-13-7-12(9(16)6-10(13)17)19-14(20)8-4-2-3-5-11(8)18-15(19)22/h2-7H,1H3,(H,18,22)
InChIKey
NZJKEVWTYMOYOR-UHFFFAOYSA-N
Compound name
3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

310
References

645
Patents

351.984 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.99128 171.1
[M+Na]+ 374.97322 184.8
[M-H]- 350.97672 175.5
[M+NH4]+ 370.01782 184.6
[M+K]+ 390.94716 176.2
[M+H-H2O]+ 334.98126 164.7
[M+HCOO]- 396.98220 176.8
[M+CH3COO]- 410.99785 182.4
[M+Na-2H]- 372.95867 173.3
[M]+ 351.98345 177.7
[M]- 351.98455 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe