CID 9834591

635318-11-5

Structural Information

Molecular Formula
C7H9NO6S
SMILES
C1[C@]([C@@H]2[C@H]([C@@H]2S1(=O)=O)C(=O)O)(C(=O)O)N
InChI
InChI=1S/C7H9NO6S/c8-7(6(11)12)1-15(13,14)4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3-,4+,7+/m1/s1
InChIKey
AVDUGNCTZRCAHH-MDASVERJSA-N
Compound name
(1R,4S,5S,6S)-4-amino-2,2-dioxo-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

38
References

100
Patents

235.01506 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.02234 139.9
[M+Na]+ 258.00428 150.4
[M-H]- 234.00778 142.4
[M+NH4]+ 253.04888 157.7
[M+K]+ 273.97822 147.1
[M+H-H2O]+ 218.01232 139.1
[M+HCOO]- 280.01326 153.2
[M+CH3COO]- 294.02891 187.0
[M+Na-2H]- 255.98973 143.1
[M]+ 235.01451 145.1
[M]- 235.01561 145.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe