CID 10612083

768335-49-5

Structural Information

Molecular Formula
C10H10N2O5S
SMILES
C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)/C=C/C#N
InChI
InChI=1S/C10H10N2O5S/c1-10(3-2-4-11)8(9(14)15)12-6(13)5-7(12)18(10,16)17/h2-3,7-8H,5H2,1H3,(H,14,15)/b3-2+/t7-,8+,10+/m1/s1
InChIKey
JYGFUXUBGZBBAC-RCRIAUEHSA-N
Compound name
(2S,3S,5R)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

270.03104 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.03832 152.7
[M+Na]+ 293.02026 155.8
[M+NH4]+ 288.06486 153.2
[M+K]+ 308.99420 148.8
[M-H]- 269.02376 140.5
[M+Na-2H]- 291.00571 150.4
[M]+ 270.03049 148.0
[M]- 270.03159 148.0
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

patents stripe