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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.06380 157.4
[M+Na]+ 290.04574 168.1
[M-H]- 266.04924 160.9
[M+NH4]+ 285.09034 182.2
[M+K]+ 306.01968 164.6
[M+H-H2O]+ 250.05378 154.2
[M+HCOO]- 312.05472 172.0
[M+CH3COO]- 326.07037 170.1
[M+Na-2H]- 288.03119 160.9
[M]+ 267.05597 161.1
[M]- 267.05707 161.1
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.