CID 3049807

Brn 0723015

Structural Information

Molecular Formula
C25H30BrN3O2S
SMILES
CC1=CC=CC=C1N2C(=O)C3=C(C=CC(=C3)Br)N=C2SCC(=O)N(CC(C)C)CC(C)C
InChI
InChI=1S/C25H30BrN3O2S/c1-16(2)13-28(14-17(3)4)23(30)15-32-25-27-21-11-10-19(26)12-20(21)24(31)29(25)22-9-7-6-8-18(22)5/h6-12,16-17H,13-15H2,1-5H3
InChIKey
YDULOJVMVOHOPD-UHFFFAOYSA-N
Compound name
2-[6-bromo-3-(2-methylphenyl)-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

515.1242 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.13148 206.5
[M+Na]+ 538.11342 215.1
[M-H]- 514.11692 214.5
[M+NH4]+ 533.15802 216.4
[M+K]+ 554.08736 202.3
[M+H-H2O]+ 498.12146 203.0
[M+HCOO]- 560.12240 216.4
[M+CH3COO]- 574.13805 245.3
[M+Na-2H]- 536.09887 205.4
[M]+ 515.12365 231.4
[M]- 515.12475 231.4
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.