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 190.7
[M+Na]+ 514.98830 200.9
[M-H]- 490.99180 196.0
[M+NH4]+ 510.03290 199.5
[M+K]+ 530.96224 188.9
[M+H-H2O]+ 474.99634 188.7
[M+HCOO]- 536.99728 198.8
[M+CH3COO]- 551.01293 229.0
[M+Na-2H]- 512.97375 191.5
[M]+ 491.99853 215.1
[M]- 491.99963 215.1
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.