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 161.6
[M+Na]+ 384.96169 176.4
[M-H]- 360.96519 169.0
[M+NH4]+ 380.00629 177.2
[M+K]+ 400.93563 162.0
[M+H-H2O]+ 344.96973 160.7
[M+HCOO]- 406.97067 175.2
[M+CH3COO]- 420.98632 175.3
[M+Na-2H]- 382.94714 167.5
[M]+ 361.97192 183.2
[M]- 361.97302 183.2
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.