CID 457540

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

Structural Information

Molecular Formula
C18H11IN4O3S2
SMILES
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)I)C(=O)N2C4=NN=C(S4)SCC(=O)O
InChI
InChI=1S/C18H11IN4O3S2/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
LWJMNMQDVNNKPW-UHFFFAOYSA-N
Compound name
2-[[5-(6-iodo-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

521.9317 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.93898 192.0
[M+Na]+ 544.92092 197.7
[M-H]- 520.92442 190.5
[M+NH4]+ 539.96552 196.2
[M+K]+ 560.89486 195.1
[M+H-H2O]+ 504.92896 180.7
[M+HCOO]- 566.92990 197.3
[M+CH3COO]- 580.94555 197.5
[M+Na-2H]- 542.90637 182.6
[M]+ 521.93115 195.5
[M]- 521.93225 195.5
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.