CID 3074073

155104-15-7

Structural Information

Molecular Formula
C21H19BrN2O5S
SMILES
CCOC(=O)C1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=C(C=C3)Br)CSC(C)C(=O)O
InChI
InChI=1S/C21H19BrN2O5S/c1-3-29-21(28)13-4-7-15(8-5-13)24-18(11-30-12(2)20(26)27)23-17-9-6-14(22)10-16(17)19(24)25/h4-10,12H,3,11H2,1-2H3,(H,26,27)
InChIKey
JEHGFYAIUBBVRA-UHFFFAOYSA-N
Compound name
2-[[6-bromo-3-(4-ethoxycarbonylphenyl)-4-oxoquinazolin-2-yl]methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.0198 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.02708 187.8
[M+Na]+ 513.00902 191.4
[M+NH4]+ 508.05362 189.5
[M+K]+ 528.98296 191.1
[M-H]- 489.01252 187.9
[M+Na-2H]- 510.99447 190.1
[M]+ 490.01925 187.5
[M]- 490.02035 187.5
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.