CID 3075913

129303-29-3

Structural Information

Molecular Formula
C17H15ClN2O2S
SMILES
C1[C@@H]2[C@H](CS1=O)N(C3=CC=CC=C3N2)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H15ClN2O2S/c18-12-7-5-11(6-8-12)17(21)20-15-4-2-1-3-13(15)19-14-9-23(22)10-16(14)20/h1-8,14,16,19H,9-10H2/t14-,16+,23?/m1/s1
InChIKey
BZVUNXFQOZIZMQ-MNJWVGMUSA-N
Compound name
[(3aR,9aS)-2-oxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b]quinoxalin-4-yl]-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.0543 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.06158 175.2
[M+Na]+ 369.04352 189.4
[M+NH4]+ 364.08812 184.3
[M+K]+ 385.01746 181.1
[M-H]- 345.04702 178.7
[M+Na-2H]- 367.02897 180.2
[M]+ 346.05375 179.0
[M]- 346.05485 179.0
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.