CID 25164000

Penem

Structural Information

Molecular Formula
C5H5NOS
SMILES
C1[C@@H]2N(C1=O)C=CS2
InChI
InChI=1S/C5H5NOS/c7-4-3-5-6(4)1-2-8-5/h1-2,5H,3H2/t5-/m1/s1
InChIKey
HHXMXAQDOUCLDN-RXMQYKEDSA-N
Compound name
(5R)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4179
References

4269
Patents

127.009186 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.016462 114.2
[M+Na]+ 149.998404 122.6
[M-H]- 126.001910 118.0
[M+NH4]+ 145.043009 132.1
[M+K]+ 165.972344 124.2
[M+H-H2O]+ 110.006446 104.4
[M+HCOO]- 172.007387 131.5
[M+CH3COO]- 186.023037 172.0
[M+Na-2H]- 147.983852 118.6
[M]+ 127.00863742 124.5
[M]- 127.00973458 124.5
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