CID 3049806

Brn 0720125

Structural Information

Molecular Formula
C24H28BrN3O2S
SMILES
CC(C)CN(CC(C)C)C(=O)CSC1=NC2=C(C=C(C=C2)Br)C(=O)N1C3=CC=CC=C3
InChI
InChI=1S/C24H28BrN3O2S/c1-16(2)13-27(14-17(3)4)22(29)15-31-24-26-21-11-10-18(25)12-20(21)23(30)28(24)19-8-6-5-7-9-19/h5-12,16-17H,13-15H2,1-4H3
InChIKey
MFBVPSHZCASKMS-UHFFFAOYSA-N
Compound name
2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N,N-bis(2-methylpropyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.10855 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.11583 202.4
[M+Na]+ 524.09777 210.7
[M-H]- 500.10127 210.2
[M+NH4]+ 519.14237 212.6
[M+K]+ 540.07171 198.1
[M+H-H2O]+ 484.10581 198.9
[M+HCOO]- 546.10675 212.7
[M+CH3COO]- 560.12240 241.4
[M+Na-2H]- 522.08322 202.4
[M]+ 501.10800 226.6
[M]- 501.10910 226.6
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.