CID 3074071

155104-13-5

Structural Information

Molecular Formula
C21H19BrN2O5S
SMILES
CCOC(=O)C1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=C(C=C3)Br)CSCCC(=O)O
InChI
InChI=1S/C21H19BrN2O5S/c1-2-29-21(28)13-3-6-15(7-4-13)24-18(12-30-10-9-19(25)26)23-17-8-5-14(22)11-16(17)20(24)27/h3-8,11H,2,9-10,12H2,1H3,(H,25,26)
InChIKey
BXRVEZKJOYRGIC-UHFFFAOYSA-N
Compound name
3-[[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

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.02708 193.5
[M+Na]+ 513.00902 203.8
[M-H]- 489.01252 199.6
[M+NH4]+ 508.05362 203.1
[M+K]+ 528.98296 190.9
[M+H-H2O]+ 473.01706 190.9
[M+HCOO]- 535.01800 203.6
[M+CH3COO]- 549.03365 229.3
[M+Na-2H]- 510.99447 195.3
[M]+ 490.01925 218.7
[M]- 490.02035 218.7
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.