CID 3064234

Benzeneacetic acid, 4-(2-(butylthio)-4-oxo-3(4h)-quinazolinyl)-, methyl ester

Structural Information

Molecular Formula
C21H22N2O3S
SMILES
CCCCSC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)CC(=O)OC
InChI
InChI=1S/C21H22N2O3S/c1-3-4-13-27-21-22-18-8-6-5-7-17(18)20(25)23(21)16-11-9-15(10-12-16)14-19(24)26-2/h5-12H,3-4,13-14H2,1-2H3
InChIKey
ZOVUASWXNQJZHJ-UHFFFAOYSA-N
Compound name
methyl 2-[4-(2-butylsulfanyl-4-oxoquinazolin-3-yl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1351 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14238 190.5
[M+Na]+ 405.12432 205.7
[M+NH4]+ 400.16892 197.5
[M+K]+ 421.09826 195.2
[M-H]- 381.12782 194.1
[M+Na-2H]- 403.10977 197.5
[M]+ 382.13455 194.3
[M]- 382.13565 194.3
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.