CID 696838

134615-88-6

Structural Information

Molecular Formula
C16H12ClN3O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC(=O)N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H12ClN3O2S/c17-10-5-7-11(8-6-10)20-15(22)12-3-1-2-4-13(12)19-16(20)23-9-14(18)21/h1-8H,9H2,(H2,18,21)
InChIKey
NEQVAYPFPXEEMP-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.03387 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.041146 174.4
[M+Na]+ 368.023088 185.2
[M-H]- 344.026594 179.5
[M+NH4]+ 363.067693 187.1
[M+K]+ 383.997028 177.7
[M+H-H2O]+ 328.031130 166.4
[M+HCOO]- 390.032071 185.7
[M+CH3COO]- 404.047721 185.1
[M+Na-2H]- 366.008536 177.5
[M]+ 345.03332142 179.1
[M]- 345.03441858 179.1
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.