CID 1544124

476484-67-0

Structural Information

Molecular Formula
C20H20ClN3O2S
SMILES
CCN(CC)C(=O)CSC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H20ClN3O2S/c1-3-23(4-2)18(25)13-27-20-22-17-8-6-5-7-16(17)19(26)24(20)15-11-9-14(21)10-12-15/h5-12H,3-4,13H2,1-2H3
InChIKey
XYCQIHPCPUUJAU-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.09647 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.103746 191.6
[M+Na]+ 424.085688 200.6
[M-H]- 400.089194 197.9
[M+NH4]+ 419.130293 202.9
[M+K]+ 440.059628 194.0
[M+H-H2O]+ 384.093730 182.4
[M+HCOO]- 446.094671 202.6
[M+CH3COO]- 460.110321 225.5
[M+Na-2H]- 422.071136 193.0
[M]+ 401.09592142 199.7
[M]- 401.09701858 199.7
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.