CID 3074072

155104-14-6

Structural Information

Molecular Formula
C20H17BrN2O6S
SMILES
COC(=O)C1=C(C=C(C=C1)N2C(=NC3=C(C2=O)C=C(C=C3)Br)CSCCC(=O)O)O
InChI
InChI=1S/C20H17BrN2O6S/c1-29-20(28)13-4-3-12(9-16(13)24)23-17(10-30-7-6-18(25)26)22-15-5-2-11(21)8-14(15)19(23)27/h2-5,8-9,24H,6-7,10H2,1H3,(H,25,26)
InChIKey
MWKULZQHDOFDKW-UHFFFAOYSA-N
Compound name
3-[[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

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.00636 190.3
[M+Na]+ 514.98830 193.8
[M+NH4]+ 510.03290 191.4
[M+K]+ 530.96224 193.6
[M-H]- 490.99180 189.7
[M+Na-2H]- 512.97375 191.8
[M]+ 491.99853 189.7
[M]- 491.99963 189.7
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.