CID 457539

2-[[5-(6-bromo-4-oxo-2-phenyl-quinazolin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

Structural Information

Molecular Formula
C18H11BrN4O3S2
SMILES
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=O)N2C4=NN=C(S4)SCC(=O)O
InChI
InChI=1S/C18H11BrN4O3S2/c19-11-6-7-13-12(8-11)16(26)23(15(20-13)10-4-2-1-3-5-10)17-21-22-18(28-17)27-9-14(24)25/h1-8H,9H2,(H,24,25)
InChIKey
WDWCDERYPVKSSV-UHFFFAOYSA-N
Compound name
2-[[5-(6-bromo-4-oxo-2-phenylquinazolin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

473.9456 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.95288 176.8
[M+Na]+ 496.93482 192.5
[M-H]- 472.93832 185.3
[M+NH4]+ 491.97942 187.6
[M+K]+ 512.90876 177.9
[M+H-H2O]+ 456.94286 177.0
[M+HCOO]- 518.94380 185.7
[M+CH3COO]- 532.95945 189.2
[M+Na-2H]- 494.92027 181.0
[M]+ 473.94505 201.5
[M]- 473.94615 201.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.