CID 3033908

75129-94-1

Structural Information

Molecular Formula
C15H11BrN2O2S
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(C(=CC=C3)Br)NC2=S
InChI
InChI=1S/C15H11BrN2O2S/c1-20-10-7-5-9(6-8-10)18-14(19)11-3-2-4-12(16)13(11)17-15(18)21/h2-8H,1H3,(H,17,21)
InChIKey
FURFVOJVOZXWHQ-UHFFFAOYSA-N
Compound name
8-bromo-3-(4-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.97247 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.97975 159.3
[M+Na]+ 384.96169 166.3
[M+NH4]+ 380.00629 164.0
[M+K]+ 400.93563 163.5
[M-H]- 360.96519 161.5
[M+Na-2H]- 382.94714 164.7
[M]+ 361.97192 160.3
[M]- 361.97302 160.3
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.