CID 57374639

155723-02-7

Structural Information

Molecular Formula
C13H13N3O3S2
SMILES
CC1=C(SC=N1)C=CC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)O
InChI
InChI=1S/C13H13N3O3S2/c1-6-8(21-5-15-6)3-2-7-4-20-12-9(14)11(17)16(12)10(7)13(18)19/h2-3,5,9,12H,4,14H2,1H3,(H,18,19)/t9-,12-/m1/s1
InChIKey
SDEIKNWRVHSKQN-BXKDBHETSA-N
Compound name
(6R,7R)-7-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-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

3
Patents

323.03983 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.04711 166.7
[M+Na]+ 346.02905 172.0
[M-H]- 322.03255 168.8
[M+NH4]+ 341.07365 173.9
[M+K]+ 362.00299 169.5
[M+H-H2O]+ 306.03709 153.9
[M+HCOO]- 368.03803 172.6
[M+CH3COO]- 382.05368 207.5
[M+Na-2H]- 344.01450 162.5
[M]+ 323.03928 175.6
[M]- 323.04038 175.6
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