CID 155973249

2648895-37-6

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.06380 158.2
[M+Na]+ 290.04574 166.9
[M+NH4]+ 285.09034 168.4
[M+K]+ 306.01968 160.2
[M-H]- 266.04924 157.3
[M+Na-2H]- 288.03119 162.2
[M]+ 267.05597 159.6
[M]- 267.05707 159.6
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.