CID 457538

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

Structural Information

Molecular Formula
C18H12N4O3S2
SMILES
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)N2C4=NN=C(S4)SCC(=O)O
InChI
InChI=1S/C18H12N4O3S2/c23-14(24)10-26-18-21-20-17(27-18)22-15(11-6-2-1-3-7-11)19-13-9-5-4-8-12(13)16(22)25/h1-9H,10H2,(H,23,24)
InChIKey
WRVIDOOQOQNTTN-UHFFFAOYSA-N
Compound name
2-[[5-(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

396.0351 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.04238 186.5
[M+Na]+ 419.02432 199.0
[M-H]- 395.02782 192.1
[M+NH4]+ 414.06892 195.5
[M+K]+ 434.99826 190.6
[M+H-H2O]+ 379.03236 178.5
[M+HCOO]- 441.03330 196.3
[M+CH3COO]- 455.04895 196.2
[M+Na-2H]- 417.00977 188.0
[M]+ 396.03455 192.6
[M]- 396.03565 192.6
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.