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 193.0
[M+Na]+ 513.00902 202.9
[M-H]- 489.01252 199.1
[M+NH4]+ 508.05362 202.5
[M+K]+ 528.98296 190.7
[M+H-H2O]+ 473.01706 190.7
[M+HCOO]- 535.01800 202.1
[M+CH3COO]- 549.03365 230.2
[M+Na-2H]- 510.99447 194.0
[M]+ 490.01925 217.7
[M]- 490.02035 217.7
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.