CID 3064239

Methyl 4-(2-(butylthio)-4-oxo-3(4h)-quinazolinyl)-alpha-methylbenzeneacetate

Structural Information

Molecular Formula
C22H24N2O3S
SMILES
CCCCSC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)C(C)C(=O)OC
InChI
InChI=1S/C22H24N2O3S/c1-4-5-14-28-22-23-19-9-7-6-8-18(19)20(25)24(22)17-12-10-16(11-13-17)15(2)21(26)27-3/h6-13,15H,4-5,14H2,1-3H3
InChIKey
BSJQITXFHXFHFZ-UHFFFAOYSA-N
Compound name
methyl 2-[4-(2-butylsulfanyl-4-oxoquinazolin-3-yl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.15076 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.15804 194.7
[M+Na]+ 419.13998 202.4
[M-H]- 395.14348 199.4
[M+NH4]+ 414.18458 204.7
[M+K]+ 435.11392 196.5
[M+H-H2O]+ 379.14802 184.9
[M+HCOO]- 441.14896 207.3
[M+CH3COO]- 455.16461 222.6
[M+Na-2H]- 417.12543 194.5
[M]+ 396.15021 201.5
[M]- 396.15131 201.5
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.