CID 3049809

Brn 0725392

Structural Information

Molecular Formula
C25H30BrN3O3S
SMILES
CC(C)CN(CC(C)C)C(=O)CSC1=NC2=C(C=C(C=C2)Br)C(=O)N1C3=CC=C(C=C3)OC
InChI
InChI=1S/C25H30BrN3O3S/c1-16(2)13-28(14-17(3)4)23(30)15-33-25-27-22-11-6-18(26)12-21(22)24(31)29(25)19-7-9-20(32-5)10-8-19/h6-12,16-17H,13-15H2,1-5H3
InChIKey
ZFIJFZYXFUBQLS-UHFFFAOYSA-N
Compound name
2-[6-bromo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.11914 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.12642 209.2
[M+Na]+ 554.10836 217.4
[M-H]- 530.11186 217.0
[M+NH4]+ 549.15296 218.2
[M+K]+ 570.08230 205.3
[M+H-H2O]+ 514.11640 205.4
[M+HCOO]- 576.11734 219.1
[M+CH3COO]- 590.13299 247.2
[M+Na-2H]- 552.09381 208.3
[M]+ 531.11859 235.2
[M]- 531.11969 235.2
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.