CID 3074070

155104-12-4

Structural Information

Molecular Formula
C19H15BrN2O6S
SMILES
COC(=O)C1=C(C=C(C=C1)N2C(=NC3=C(C2=O)C=C(C=C3)Br)CSCC(=O)O)O
InChI
InChI=1S/C19H15BrN2O6S/c1-28-19(27)12-4-3-11(7-15(12)23)22-16(8-29-9-17(24)25)21-14-5-2-10(20)6-13(14)18(22)26/h2-7,23H,8-9H2,1H3,(H,24,25)
InChIKey
LLRLJJUFNIIJQS-UHFFFAOYSA-N
Compound name
2-[[6-bromo-3-(3-hydroxy-4-methoxycarbonylphenyl)-4-oxoquinazolin-2-yl]methylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.98343 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.99071 187.1
[M+Na]+ 500.97265 198.1
[M-H]- 476.97615 192.5
[M+NH4]+ 496.01725 196.6
[M+K]+ 516.94659 185.7
[M+H-H2O]+ 460.98069 185.0
[M+HCOO]- 522.98163 196.5
[M+CH3COO]- 536.99728 225.4
[M+Na-2H]- 498.95810 189.2
[M]+ 477.98288 211.7
[M]- 477.98398 211.7
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.