CID 3075912

129303-28-2

Structural Information

Molecular Formula
C17H15ClN2O3S
SMILES
C1[C@@H]2[C@H](CS1(=O)=O)N(C3=CC=CC=C3N2)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H15ClN2O3S/c18-12-7-5-11(6-8-12)17(21)20-15-4-2-1-3-13(15)19-14-9-24(22,23)10-16(14)20/h1-8,14,16,19H,9-10H2/t14-,16+/m1/s1
InChIKey
NIDUBXPZSRHJBS-ZBFHGGJFSA-N
Compound name
[(3aR,9aS)-2,2-dioxo-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

362.0492 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.05648 179.2
[M+Na]+ 385.03842 189.5
[M-H]- 361.04192 183.9
[M+NH4]+ 380.08302 195.7
[M+K]+ 401.01236 182.4
[M+H-H2O]+ 345.04646 172.7
[M+HCOO]- 407.04740 185.2
[M+CH3COO]- 421.06305 189.2
[M+Na-2H]- 383.02387 180.5
[M]+ 362.04865 181.0
[M]- 362.04975 181.0
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.