CID 129937

Bl-p2090

Structural Information

Molecular Formula
C9H10F3NO6S2
SMILES
CC1(C(N2C(S1)C(C2=O)OS(=O)(=O)C(F)(F)F)C(=O)O)C
InChI
InChI=1S/C9H10F3NO6S2/c1-8(2)4(7(15)16)13-5(14)3(6(13)20-8)19-21(17,18)9(10,11)12/h3-4,6H,1-2H3,(H,15,16)
InChIKey
AQTJCCLHJHUHLE-UHFFFAOYSA-N
Compound name
3,3-dimethyl-7-oxo-6-(trifluoromethylsulfonyloxy)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.99017 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.99745 164.3
[M+Na]+ 371.97939 169.3
[M-H]- 347.98289 161.0
[M+NH4]+ 367.02399 173.4
[M+K]+ 387.95333 169.8
[M+H-H2O]+ 331.98743 153.5
[M+HCOO]- 393.98837 165.2
[M+CH3COO]- 408.00402 205.6
[M+Na-2H]- 369.96484 164.5
[M]+ 348.98962 174.3
[M]- 348.99072 174.3
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