CID 155973249

Rac-methyl (2r,6r)-7,7-dioxo-7lambda6-thia-4-azatricyclo[6.4.0.0,2,6]dodeca-1(12),8,10-triene-2-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₃NO₄S

SMILES

COC(=O)[C@]12CNC[C@H]1S(=O)(=O)C3=CC=CC=C23

InChI

InChI=1S/C12H13NO4S/c1-17-11(14)12-7-13-6-10(12)18(15,16)9-5-3-2-4-8(9)12/h2-5,10,13H,6-7H2,1H3/t10-,12+/m1/s1

InChIKey

ZITRDGYVMJZYIH-PWSUYJOCSA-N

Compound name

methyl (3aS,8bS)-4,4-dioxo-1,2,3,3a-tetrahydro-[1]benzothiolo[2,3-c]pyrrole-8b-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 267.05652 Da
Monoisotopic Mass: 0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	268.063796	157.4
[M+Na]+	290.045738	168.1
[M-H]-	266.049244	160.9
[M+NH4]+	285.090343	182.2
[M+K]+	306.019678	164.6
[M+H-H2O]+	250.053780	154.2
[M+HCOO]-	312.054721	172.0
[M+CH3COO]-	326.070371	170.1
[M+Na-2H]-	288.031186	160.9
[M]+	267.05597142	161.1
[M]-	267.05706858	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.