CID 3074069

6-bromo-2-(carboxymethylthiomethyl)-3-(4'-(ethoxycarbonyl)phenyl)-4(3h)-quinazolinone

Structural Information

Molecular Formula
C20H17BrN2O5S
SMILES
CCOC(=O)C1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=C(C=C3)Br)CSCC(=O)O
InChI
InChI=1S/C20H17BrN2O5S/c1-2-28-20(27)12-3-6-14(7-4-12)23-17(10-29-11-18(24)25)22-16-8-5-13(21)9-15(16)19(23)26/h3-9H,2,10-11H2,1H3,(H,24,25)
InChIKey
PTWSRMIEXUYYDA-UHFFFAOYSA-N
Compound name
2-[[6-bromo-3-(4-ethoxycarbonylphenyl)-4-oxoquinazolin-2-yl]methylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.00415 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.01143 189.2
[M+Na]+ 498.99337 200.0
[M-H]- 474.99687 195.5
[M+NH4]+ 494.03797 199.4
[M+K]+ 514.96731 187.3
[M+H-H2O]+ 459.00141 186.9
[M+HCOO]- 521.00235 199.7
[M+CH3COO]- 535.01800 226.6
[M+Na-2H]- 496.97882 191.5
[M]+ 476.00360 214.2
[M]- 476.00470 214.2
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.