CID 981617

255865-18-0

Structural Information

Molecular Formula
C20H19BrN2O2S
SMILES
CC(C)CN1C(=O)C2=CC=CC=C2N=C1SCC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C20H19BrN2O2S/c1-13(2)11-23-19(25)16-5-3-4-6-17(16)22-20(23)26-12-18(24)14-7-9-15(21)10-8-14/h3-10,13H,11-12H2,1-2H3
InChIKey
NPWRDRJOUYXUES-UHFFFAOYSA-N
Compound name
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

430.03506 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.04234 182.5
[M+Na]+ 453.02428 193.9
[M-H]- 429.02778 190.0
[M+NH4]+ 448.06888 195.5
[M+K]+ 468.99822 180.4
[M+H-H2O]+ 413.03232 180.5
[M+HCOO]- 475.03326 193.9
[M+CH3COO]- 489.04891 222.8
[M+Na-2H]- 451.00973 185.2
[M]+ 430.03451 205.8
[M]- 430.03561 205.8
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

No patent data available for this compound.