CID 60171

100988-63-4

Structural Information

Molecular Formula
C13H14N3O3S
SMILES
C1C(=C(N2C(S1)C(C2=O)N)C(=O)O)C[N+]3=CC=CC=C3
InChI
InChI=1S/C13H13N3O3S/c14-9-11(17)16-10(13(18)19)8(7-20-12(9)16)6-15-4-2-1-3-5-15/h1-5,9,12H,6-7,14H2/p+1
InChIKey
ACIOXMJZEFKYHZ-UHFFFAOYSA-O
Compound name
7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-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

19
Patents

292.0756 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.08288 156.7
[M+Na]+ 315.06482 164.8
[M+NH4]+ 310.10942 160.4
[M+K]+ 331.03876 161.2
[M-H]- 291.06832 157.3
[M+Na-2H]- 313.05027 159.2
[M]+ 292.07505 157.3
[M]- 292.07615 157.3
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