CID 3056018

Piperazine 1,4-bis(4-(2-((2-chlorophenyl)thio)-4-oxo-3(4h)-quinazolinyl)benzoate)

Structural Information

Molecular Formula
C21H13ClN2O3S
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SC3=CC=CC=C3Cl)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C21H13ClN2O3S/c22-16-6-2-4-8-18(16)28-21-23-17-7-3-1-5-15(17)19(25)24(21)14-11-9-13(10-12-14)20(26)27/h1-12H,(H,26,27)
InChIKey
IWFUERCWWAJJCL-UHFFFAOYSA-N
Compound name
4-[2-(2-chlorophenyl)sulfanyl-4-oxoquinazolin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.03354 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.04082 190.8
[M+Na]+ 431.02276 201.6
[M-H]- 407.02626 198.1
[M+NH4]+ 426.06736 200.3
[M+K]+ 446.99670 193.3
[M+H-H2O]+ 391.03080 181.4
[M+HCOO]- 453.03174 200.0
[M+CH3COO]- 467.04739 200.4
[M+Na-2H]- 429.00821 193.3
[M]+ 408.03299 196.2
[M]- 408.03409 196.2
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.