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

3
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 154.4
[M+Na]+ 293.02026 163.9
[M-H]- 269.02376 156.9
[M+NH4]+ 288.06486 167.9
[M+K]+ 308.99420 163.7
[M+H-H2O]+ 253.02830 140.9
[M+HCOO]- 315.02924 164.2
[M+CH3COO]- 329.04489 204.4
[M+Na-2H]- 291.00571 155.7
[M]+ 270.03049 161.0
[M]- 270.03159 161.0
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