CID 6350581

30246-33-4

Structural Information

Molecular Formula
C11H12N4O3S3
SMILES
CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)O
InChI
InChI=1S/C11H12N4O3S3/c1-4-13-14-11(21-4)20-3-5-2-19-9-6(12)8(16)15(9)7(5)10(17)18/h6,9H,2-3,12H2,1H3,(H,17,18)/t6-,9-/m1/s1
InChIKey
HJSGHKMSDOLGJJ-HZGVNTEJSA-N
Compound name
(6R,7R)-7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

344.00714 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.01442 163.5
[M+Na]+ 366.99636 168.3
[M-H]- 342.99986 163.0
[M+NH4]+ 362.04096 168.3
[M+K]+ 382.97030 165.0
[M+H-H2O]+ 327.00440 150.7
[M+HCOO]- 389.00534 163.0
[M+CH3COO]- 403.02099 210.6
[M+Na-2H]- 364.98181 160.0
[M]+ 344.00659 172.0
[M]- 344.00769 172.0
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