CID 3074074

155104-16-8

Structural Information

Molecular Formula
C20H17BrN2O6S
SMILES
CC(C(=O)O)SCC1=NC2=C(C=C(C=C2)Br)C(=O)N1C3=CC(=C(C=C3)C(=O)OC)O
InChI
InChI=1S/C20H17BrN2O6S/c1-10(19(26)27)30-9-17-22-15-6-3-11(21)7-14(15)18(25)23(17)12-4-5-13(16(24)8-12)20(28)29-2/h3-8,10,24H,9H2,1-2H3,(H,26,27)
InChIKey
BSEYJOSNSXHVGH-UHFFFAOYSA-N
Compound name
2-[[6-bromo-3-(3-hydroxy-4-methoxycarbonylphenyl)-4-oxoquinazolin-2-yl]methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.99908 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.00636 187.9
[M+Na]+ 514.98830 191.1
[M+NH4]+ 510.03290 188.9
[M+K]+ 530.96224 191.8
[M-H]- 490.99180 187.2
[M+Na-2H]- 512.97375 189.3
[M]+ 491.99853 187.2
[M]- 491.99963 187.2
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.